Untitled Document-2
  Mrv1909 04202117542D          

 37 41  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
DBMET03361

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC(=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/C24H36O8/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/h11-16,18-21,23,26-28H,2-10H2,1H3,(H,29,30)/t11-,12+,13-,14+,15+,16-,18-,19-,20+,21-,23?,24-/m0/s1

> <INCHI_KEY>
JGNAYBFRYHOLMC-VXWKKSKOSA-N

> <FORMULA>
C24H36O8

> <MOLECULAR_WEIGHT>
452.544

> <EXACT_MASS>
452.241018119

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996526740349849

> <JCHEM_AVERAGE_POLARIZABILITY>
48.872683192545736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
2.016676308999999

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227618835062177

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.549131903948128

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686499226543963

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
111.61449999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19-norandrosterone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03361

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

$$$$