Mrv0541 07221312492D          

 29 31  0  0  0  0            999 V2000
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   -3.0421   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1843   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -2.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -2.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2447    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
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 27 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00750

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C(CCNC)(OC1=C2C=CC(OC)=C(OS(O)(=O)=O)C2=CC=C1)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO7S/c1-20-11-10-17(16-7-4-12-25-16)26-15-6-3-5-14-13(15)8-9-18(24-2)19(14)27-28(21,22)23/h3-9,12,17,20H,10-11H2,1-2H3,(H,21,22,23)

> <INCHI_KEY>
BIOIJFFUDCEYJH-UHFFFAOYSA-N

> <FORMULA>
C19H21NO7S

> <MOLECULAR_WEIGHT>
407.438

> <EXACT_MASS>
407.103872721

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0021739390730811242

> <JCHEM_AVERAGE_POLARIZABILITY>
40.9089211427544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{5-[1-(furan-2-yl)-3-(methylamino)propoxy]-2-methoxynaphthalen-1-yl}oxidanesulfonic acid

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.1901229738179144

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.060782222439329

> <JCHEM_PKA_STRONGEST_BASIC>
9.66180730596547

> <JCHEM_POLAR_SURFACE_AREA>
107.23

> <JCHEM_REFRACTIVITY>
101.67080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00750

> <NAME>
5-hydroxy, 6-methoxy duloxetine sulfate

$$$$