29981679
  -OEChem-05141913333D

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M  END
> <DATABASE_ID>
DBMET02507

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCC[C@H](OC1=CC=CC2=C(O)C(OC)=CC=C12)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO3S/c1-20-11-10-16(18-7-4-12-24-18)23-15-6-3-5-14-13(15)8-9-17(22-2)19(14)21/h3-9,12,16,20-21H,10-11H2,1-2H3/t16-/m0/s1

> <INCHI_KEY>
MHWRJCBZOCBFBD-INIZCTEOSA-N

> <FORMULA>
C19H21NO3S

> <MOLECULAR_WEIGHT>
343.44

> <EXACT_MASS>
343.124214714

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.20473284691289

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-5-[(1S)-3-(methylamino)-1-(thiophen-2-yl)propoxy]naphthalen-1-ol

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
2.999087423605873

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.286793043970581

> <JCHEM_PKA_STRONGEST_BASIC>
9.912924334835234

> <JCHEM_POLAR_SURFACE_AREA>
50.72

> <JCHEM_REFRACTIVITY>
96.178

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxyduloxetine

> <JCHEM_VEBER_RULE>
0

$$$$