Mrv2304 12072322182D          

 38 41  0  0  1  0            999 V2000
   -2.7229    1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4854   -0.2466    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    2.7525    0.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.4670   -0.6591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    2.0380   -0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -0.2466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3729    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3729    1.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1979    1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6104    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0229    0.4677    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3248    1.5947    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8959    0.7697    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979   -0.9611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 14  1  0  0  0  0
 21 22  1  1  0  0  0
 16 23  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 12 26  1  0  0  0  0
 26 27  2  0  0  0  0
  8 27  1  0  0  0  0
  3 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
  5 38  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03751

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(CS(=O)C2=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/C22H22F3N3O9S/c1-9-13(26-5-4-14(9)35-8-22(23,24)25)7-38(34)21-27-11-3-2-10(6-12(11)28-21)36-20-17(31)15(29)16(30)18(37-20)19(32)33/h2-6,15-18,20,29-31H,7-8H2,1H3,(H,27,28)(H,32,33)/t15-,16-,17+,18-,20+,38?/m0/s1

> <INCHI_KEY>
ZQGMQHYNKOFQRX-ZHDBPBCVSA-N

> <FORMULA>
C22H22F3N3O9S

> <MOLECULAR_WEIGHT>
561.49

> <EXACT_MASS>
561.102884963

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.956774596297155

> <JCHEM_AVERAGE_POLARIZABILITY>
51.43662158929783

> <JCHEM_BIOAVAILABILITY>
0

> <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]methanesulfinyl}-1H-1,3-benzodiazol-6-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.3851106714644354

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.215674620298884

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.152454477319747

> <JCHEM_PKA_STRONGEST_BASIC>
4.207114574661435

> <JCHEM_POLAR_SURFACE_AREA>
184.31999999999996

> <JCHEM_REFRACTIVITY>
121.60070000000002

> <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]methanesulfinyl}-3H-1,3-benzodiazol-5-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03751

> <NAME>
5-Glucuronyloxy dexlansoprazole

> <UNII>
R979044MOY

$$$$