22489160
  -OEChem-10051721023D

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M  END
> <DATABASE_ID>
DB07455

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](C)(CNS(C)(=O)=O)C1=CC=C(C=C1)C1=CC=C(C=C1)[C@@]([H])(C)CNS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N2O4S2/c1-15(13-21-27(3,23)24)17-5-9-19(10-6-17)20-11-7-18(8-12-20)16(2)14-22-28(4,25)26/h5-12,15-16,21-22H,13-14H2,1-4H3/t15-,16-/m0/s1

> <INCHI_KEY>
ZESUARCHWPARIF-HOTGVXAUSA-N

> <FORMULA>
C20H28N2O4S2

> <MOLECULAR_WEIGHT>
424.577

> <EXACT_MASS>
424.149048774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0001699273512371816

> <JCHEM_AVERAGE_POLARIZABILITY>
45.99376052298919

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2R)-2-{4'-[(2R)-1-methanesulfonamidopropan-2-yl]-[1,1'-biphenyl]-4-yl}propyl]methanesulfonamide

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
1.8070469426666664

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.547847039070934

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.94578693173945

> <JCHEM_POLAR_SURFACE_AREA>
92.34

> <JCHEM_REFRACTIVITY>
112.6838

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$