Mrv0541 11061417442D          

 24 26  0  0  0  0            999 V2000
   -2.4657   -0.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407   -0.7614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -1.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058   -0.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -2.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650   -2.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771   -2.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021   -2.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -0.8623    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    1.0341   -0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257   -1.5228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120   -0.1881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078   -1.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281   -0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366   -1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4753   -1.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2573   -1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272   -2.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779   -1.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005   -1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  1  2  1  0  0  0  0
 23  7  1  0  0  0  0
  7  6  2  0  0  0  0
  6  3  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
 10  5  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 10  4  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2873

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1

> <INCHI_KEY>
SUBDBMMJDZJVOS-DEOSSOPVSA-N

> <FORMULA>
C17H19N3O3S

> <MOLECULAR_WEIGHT>
345.416

> <EXACT_MASS>
345.114712179

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.81235576087156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
2.433509123333334

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.31481098320049

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.677577423566118

> <JCHEM_PKA_STRONGEST_BASIC>
4.772863671565965

> <JCHEM_POLAR_SURFACE_AREA>
77.10000000000001

> <JCHEM_REFRACTIVITY>
93.6623

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2873

> <NAME>
Esomeprazole

> <CAS>
161796-78-7

> <SYNONYMS>
(+)-Omeprazole; (-)-Omeprazole; (R)-(+)-Omeprazole; (S)-Omeprazole; Alenia; Awa-Block; Axagon; Cor; Cronopep; Emanera; Emep; Emozul; ES-OD; Esmep; Eso; Esofag; Esogastrosedol; Esolok; Esomarfan; Esomenta; Esomep; Esomeprazol; Esomeprazol Genfar; Ésoméprazole; Esomeprazolum; Esopral; Esorest; Lucen; Nexiam; Nexium; Nexium i.v.; Perprazole

> <TYPES>
Organic Compound; Ether; Drug; Enzyme Inhibitor; Anti-Ulcer Agent; Histamine Antagonist; Metabolite; Proton Pump Inhibitor; Synthetic Compound

$$$$