2-Methoxyestrone.mol
  Mrv1652303182019212D          

 25 28  0  0  0  0            999 V2000
   -1.7065   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -1.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -0.5198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8659   -0.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6505   -0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505    0.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054    1.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    0.7177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8659    1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -0.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2775   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -0.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -0.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    0.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659   -0.9323    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  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 20  1  0  0  0  0
  6 20  2  0  0  0  0
 21 22  1  0  0  0  0
  3 21  1  0  0  0  0
 19 23  1  6  0  0  0
  9 24  1  1  0  0  0
 10 25  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB021868

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1

> <INCHI_KEY>
WHEUWNKSCXYKBU-QPWUGHHJSA-N

> <FORMULA>
C19H24O3

> <MOLECULAR_WEIGHT>
300.3921

> <EXACT_MASS>
300.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.336101957967095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11S,15S)-5-hydroxy-4-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
4.151357768333334

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.957534419499726

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.290800079568816

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8825219384223155

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
85.54559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10R,11S,15S)-5-hydroxy-4-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021868

> <GENERIC_NAME>
2-Methoxyestrone

$$$$