6-Ketoestriol .mol
  Mrv0541 02231218342D          

 25 28  0  0  0  0            999 V2000
   -2.4762   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -1.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -0.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0961    0.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8808    0.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    0.7177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1907    0.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    1.3852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1357    2.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961    1.1302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0961    1.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    0.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0473   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -2.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -0.5198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    0.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -0.5198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 21  1  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
 20 23  1  6  0  0  0
  9 24  1  1  0  0  0
 10 25  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0000530

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O4/c1-18-5-4-11-10-3-2-9(19)6-13(10)15(20)7-12(11)14(18)8-16(21)17(18)22/h2-3,6,11-12,14,16-17,19,21-22H,4-5,7-8H2,1H3/t11-,12-,14+,16-,17+,18+/m1/s1

> <INCHI_KEY>
PYFIDTBVOMQKDC-XCYHEEQWSA-N

> <FORMULA>
C18H22O4

> <MOLECULAR_WEIGHT>
302.3649

> <EXACT_MASS>
302.151809192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.20726839217827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11S,13R,14R,15S)-5,13,14-trihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-8-one

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.5262223676666675

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.623519910480876

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.882306846381395

> <JCHEM_PKA_STRONGEST_BASIC>
-3.15654326298921

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
82.05269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ketoestriol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000530

> <GENERIC_NAME>
6-Ketoestriol

> <SYNONYMS>
(16a,17b)-3,16,17-trihydroxy-Estra-1,3,5(10)-trien-6-one; 6-Ketoestriol; 6-Oxo-16a,17b-estriol; 6-Oxoestratriol; 6-Oxoestriol

$$$$