Mrv1909 02062023082D          

 26 29  0  0  1  0            999 V2000
    2.0306    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344    1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    1.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1071   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    0.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4829    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3366    0.1740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5659    0.9665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2632    0.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607   -0.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    0.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346    0.7381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175    1.7901    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
 17 16  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
 17 21  1  1  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
 17 26  1  6  0  0  0
M  END
> <DATABASE_ID>
DB07702

> <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)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O3/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/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17-,18+/m1/s1

> <INCHI_KEY>
PROQIPRRNZUXQM-PNVOZDDCSA-N

> <FORMULA>
C18H24O3

> <MOLECULAR_WEIGHT>
288.3814

> <EXACT_MASS>
288.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00047117972310013517

> <JCHEM_AVERAGE_POLARIZABILITY>
32.9515660071756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.6705977213333343

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.624095464604599

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.326834303487214

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1565353881592606

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
81.2662

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefazolin sodium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07702

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
17alpha-Estriol

$$$$