Mrv1909 12152018132D          

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    6.7642   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16141

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@H](OC(=O)CCCCCCCCCC)[C@@]1(C)C[C@H](C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3C[C@@H](C)[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O3/c1-5-6-7-8-9-10-11-12-13-28(33)34-27-17-16-26-30-21(2)18-23-19-24(32)14-15-25(23)29(30)22(3)20-31(26,27)4/h19,21-22,25-27,29-30H,5-18,20H2,1-4H3/t21-,22+,25+,26+,27+,29-,30+,31+/m1/s1

> <INCHI_KEY>
FVICENFBEMJOCE-RTFNQGFNSA-N

> <FORMULA>
C31H50O3

> <MOLECULAR_WEIGHT>
470.738

> <EXACT_MASS>
470.37599547

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.2471872436071896e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
59.021626112604345

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3aS,3bR,4R,9aR,9bS,10S,11aS)-4,10,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl undecanoate

> <ALOGPS_LOGP>
6.25

> <JCHEM_LOGP>
8.337624947666669

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.299398087324104

> <JCHEM_PKA_STRONGEST_BASIC>
-4.748833562869727

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
139.6383

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16141

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Dimethandrolone Undecanoate

$$$$