9858547
  -OEChem-04102014343D

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M  END
> <DATABASE_ID>
DBMET00724

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZMLDTNLDYRJTAZ-GDLCRWSOSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CC[C@H](O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,16-20,23-24H,3-4,6-11,13H2,1H3/t16-,17-,18-,19-,20+,21-,22-/m0/s1

> <INCHI_KEY>
ZMLDTNLDYRJTAZ-GDLCRWSOSA-N

> <FORMULA>
C22H30O2

> <MOLECULAR_WEIGHT>
326.4724

> <EXACT_MASS>
326.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.458466959892774e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
38.73210102822519

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,7S,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-10-methylidene-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.1898313996666667

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.993504322234937

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.524947865089274

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2789055855511398

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
97.24899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{[5-(hydroxymethyl)-1,2-oxazol-3-yl]sulfamoyl}phenyl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$