Mrv2304 12072322192D          

 37 40  0  0  1  0            999 V2000
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   -3.1354    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8979    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6604   -0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755   -0.9141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755    0.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235    0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4670    0.1658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1814    0.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959    0.1658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8959   -0.6591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6104   -1.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1814   -1.0716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1814   -1.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7525   -1.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104    0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3248    0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104    1.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3235   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3729    1.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6104    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3248    1.5947    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03756

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(CSC2=NC3=C(N2)C=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C3)N=CC=C1OCC(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C22H22F3N3O8S/c1-9-13(26-5-4-14(9)34-8-22(23,24)25)7-37-21-27-11-3-2-10(6-12(11)28-21)35-20-17(31)15(29)16(30)18(36-20)19(32)33/h2-6,15-18,20,29-31H,7-8H2,1H3,(H,27,28)(H,32,33)/t15-,16-,17+,18-,20+/m0/s1

> <INCHI_KEY>
OYLMYFZXBPOFIG-HBWRTXEVSA-N

> <FORMULA>
C22H22F3N3O8S

> <MOLECULAR_WEIGHT>
545.49

> <EXACT_MASS>
545.107970343

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9994345003535474

> <JCHEM_AVERAGE_POLARIZABILITY>
50.63747276783086

> <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-{[2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}sulfanyl)-1H-1,3-benzodiazol-6-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_LOGP>
0.1339293925280739

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.284216370786732

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1746125395140985

> <JCHEM_PKA_STRONGEST_BASIC>
6.089952122168547

> <JCHEM_POLAR_SURFACE_AREA>
167.24999999999997

> <JCHEM_REFRACTIVITY>
120.22900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}sulfanyl)-3H-1,3-benzodiazol-5-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03756

> <NAME>
5-glucuronyloxy dexlansoprazole sulfide

> <UNII>
33HSA7925C

$$$$