Untitled Document-2
  Mrv1909 04202117562D          

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M  END
> <DATABASE_ID>
DBMET03362

> <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](CC[C@]12[H])OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h11-21,23,25-28H,2-10H2,1H3,(H,29,30)/t11-,12-,13+,14-,15-,16+,17+,18+,19+,20-,21+,23?,24+/m1/s1

> <INCHI_KEY>
CZKNJUZKFSNGKH-IDWMMYORSA-N

> <FORMULA>
C24H38O8

> <MOLECULAR_WEIGHT>
454.56

> <EXACT_MASS>
454.256668184

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999652660974923

> <JCHEM_AVERAGE_POLARIZABILITY>
49.57844636983751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[(1S,3aS,3bR,5aR,7R,9aS,9bR,11aS)-1-hydroxy-11a-methyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.4531486033333332

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227618835062206

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.54914792358432

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8837434105115557

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
112.43679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19-norandrosterone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03362

> <NAME>
19-Noretiocholanolone 3-O-glucuronide

$$$$