Untitled Document-2
  Mrv1909 04202117142D          

 25 28  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
DBMET03359

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-17,19-20H,2-10H2,1H3/t11-,12-,13+,14-,15-,16+,17+,18+/m1/s1

> <INCHI_KEY>
QNKATSBSLLYTMH-QPZWGXJQSA-N

> <FORMULA>
C18H30O2

> <MOLECULAR_WEIGHT>
278.436

> <EXACT_MASS>
278.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.637774297751795e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
33.48652755809927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,5aR,7R,9aS,9bR,11aS)-11a-methyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-1,7-diol

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
2.903709711

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.37770544948411

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.309468849650692

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7565631300620981

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
80.1561

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19-norandrosterone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03359

> <NAME>
19-Noretiocholanolone

> <UNII>
X4SO0472HB

$$$$