Mrv0541 07041311582D          

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    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET00731

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCC[C@H](OC1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C2=CC=CC=C12)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C24H27NO8S/c1-25-11-10-17(18-7-4-12-34-18)31-15-8-9-16(14-6-3-2-5-13(14)15)32-24-21(28)19(26)20(27)22(33-24)23(29)30/h2-9,12,17,19-22,24-28H,10-11H2,1H3,(H,29,30)/t17-,19-,20-,21+,22-,24+/m0/s1

> <INCHI_KEY>
OBIZFSZXDHWUJZ-ANUWOGMRSA-N

> <FORMULA>
C24H27NO8S

> <MOLECULAR_WEIGHT>
489.538

> <EXACT_MASS>
489.145737535

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0017764156615731079

> <JCHEM_AVERAGE_POLARIZABILITY>
49.807446363816965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({4-[(1S)-3-(methylamino)-1-(thiophen-2-yl)propoxy]naphthalen-1-yl}oxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
-0.5255602732517914

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.218002309749235

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0345332191545693

> <JCHEM_PKA_STRONGEST_BASIC>
9.70124954209059

> <JCHEM_POLAR_SURFACE_AREA>
137.70999999999998

> <JCHEM_REFRACTIVITY>
121.72659999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00731

> <NAME>
4-hydroxy duloxetine glucuronide

> <UNII>
GF5FP4W1EJ

$$$$