Mrv1909 02062023222D          

 26 29  0  0  0  0            999 V2000
   -1.9788    1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022   -1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -1.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728   -0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871    1.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    0.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    0.4773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5265   -0.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0976   -0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386   -0.0081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4416    0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4435    0.7409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9098   -0.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189    0.7677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2537   -0.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498    1.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901   -1.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370    1.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068    0.6225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1410   -0.8091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537    0.5855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  3  1  0  0  0  0
 13 12  1  0  0  0  0
 14  4  1  0  0  0  0
 14 11  2  0  0  0  0
 15  6  1  0  0  0  0
 13 15  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  2  0  0  0  0
 19  1  1  6  0  0  0
 19 10  1  0  0  0  0
 15 19  1  0  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 17 21  1  6  0  0  0
 22  2  1  0  0  0  0
 22 18  1  0  0  0  0
 12 23  1  1  0  0  0
 13 24  1  6  0  0  0
 15 25  1  1  0  0  0
 17 26  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET03007

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)CC[C@@]2([H])[C@]3([H])CCC4=C(C=CC(O)=C4OC)[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,17,20-21H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,17+,19+/m1/s1

> <INCHI_KEY>
BCWZIZLVBYHFES-PYEWSWHRSA-N

> <FORMULA>
C19H26O3

> <MOLECULAR_WEIGHT>
302.414

> <EXACT_MASS>
302.188194697

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0004593082480324209

> <JCHEM_AVERAGE_POLARIZABILITY>
35.07540175025247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.587830062666667

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377692236649462

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.337683878037284

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839545788127241

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
86.36789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefazolin sodium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03007

> <NAME>
4-methoxyestradiol

> <UNII>
R6YV5Q2LKS

$$$$