Mrv1909 02062023032D          

 25 28  0  0  0  0            999 V2000
   -1.8813    1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633   -1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588    0.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487   -1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4467    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896    1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   -0.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -0.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951   -0.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391   -0.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148    0.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027    0.2595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4290   -0.3711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2411   -0.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5753   -0.2693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3460    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214    0.5499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3512   -0.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512   -0.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8523    1.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093    0.4047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608   -1.0018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0336    0.0033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773    0.2947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  2  0  0  0  0
 11  3  2  0  0  0  0
 11  8  1  0  0  0  0
 12  5  2  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14  4  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 14 15  1  0  0  0  0
 16  9  1  0  0  0  0
 16 17  1  0  0  0  0
 18  1  1  6  0  0  0
 18  7  1  0  0  0  0
 15 18  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 16 20  1  1  0  0  0
 21 17  2  0  0  0  0
 13 22  1  1  0  0  0
 14 23  1  6  0  0  0
 15 24  1  1  0  0  0
 16 25  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET03004

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O)C[C@@]2([H])[C@]3([H])CCC4=CC(O)=CC=C4[C@@]3([H])CC[C@]2(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1

> <INCHI_KEY>
WPOCIZJTELRQMF-QFXBJFAPSA-N

> <FORMULA>
C18H22O3

> <MOLECULAR_WEIGHT>
286.3655

> <EXACT_MASS>
286.15689457

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0004716385924570509

> <JCHEM_AVERAGE_POLARIZABILITY>
32.06292129722553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
3.4379631133333346

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.382598462498432

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.32656801437019

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5064186208395793

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
80.57459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefazolin sodium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03004

> <NAME>
16-alpha hydroxyestrone

> <UNII>
JY611949JU

$$$$