Mrv1909 12152018042D          

 28 30  0  0  0  0            999 V2000
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    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -2.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6377   -6.0018    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -5.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -4.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.9995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -4.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -3.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968   -4.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -4.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -5.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227   -5.1619    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -6.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462   -6.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -5.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
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 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
  6 19  1  0  0  0  0
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 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16078

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCC1=CN(C(=C1OC)C1=C(F)C=C(F)C=C1)S(=O)(=O)C1=CC(F)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17F3N2O3S/c1-23-10-12-11-24(28(25,26)15-5-3-4-13(20)8-15)18(19(12)27-2)16-7-6-14(21)9-17(16)22/h3-9,11,23H,10H2,1-2H3

> <INCHI_KEY>
OUNXGNDVWVPCOL-UHFFFAOYSA-N

> <FORMULA>
C19H17F3N2O3S

> <MOLECULAR_WEIGHT>
410.41

> <EXACT_MASS>
410.091198078

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9543490927095593

> <JCHEM_AVERAGE_POLARIZABILITY>
37.87692658703773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[5-(2,4-difluorophenyl)-1-(3-fluorobenzenesulfonyl)-4-methoxy-1H-pyrrol-3-yl]methyl}(methyl)amine

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
3.3785138103333328

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.320257851601912

> <JCHEM_POLAR_SURFACE_AREA>
60.330000000000005

> <JCHEM_REFRACTIVITY>
99.2112

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16078

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Abeprazan

$$$$