60753
  -OEChem-10051719123D

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M  END
> <DATABASE_ID>
DB00308

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3

> <INCHI_KEY>
ALOBUEHUHMBRLE-UHFFFAOYSA-N

> <FORMULA>
C20H36N2O3S

> <MOLECULAR_WEIGHT>
384.576

> <EXACT_MASS>
384.244663718

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9976976496233508

> <JCHEM_AVERAGE_POLARIZABILITY>
46.453461419374094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-{4-[ethyl(heptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
2.5426521951915055

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.462657225568147

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.720054597587202

> <JCHEM_PKA_STRONGEST_BASIC>
10.396987315808701

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
109.18159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$