122662112
  -OEChem-12152013043D

 45 47  0     0  0  0  0  0  0999 V2000
    0.6082    1.0616    1.5035 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417   -2.4414    1.7901 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796    0.7295   -1.4810 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777   -4.8207   -0.1081 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097   -1.1526   -1.5356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295   -0.1904    2.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2747    2.0840    2.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356    0.7592    0.5650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9831    1.7224    0.1048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -0.3963   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6827    1.0723   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2151   -0.2294   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484    1.6611    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348   -1.5436   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376    1.6905   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285    1.7849    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849   -2.5359    0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641   -1.6584   -1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611    0.9604   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190    3.1704    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640   -3.6427    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -2.7651   -1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    1.5212   -0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419    3.7311   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7134   -2.0709   -0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1872    2.3490   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631   -3.7573   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    2.9067   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263    2.6447    0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188    2.7151   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063    1.1502   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897   -0.8976   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2009    0.7684    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341   -0.1167    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    3.8290    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470   -4.4153    1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904   -2.8549   -1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113    4.8097   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1174   -2.7340   -1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401   -1.5280   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878   -2.6746   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0004    3.3857   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5956    1.7988   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9525    2.3675    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7709    3.3430   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 27  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
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 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
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 20 24  1  0  0  0  0
 20 35  1  0  0  0  0
 21 27  2  0  0  0  0
 21 36  1  0  0  0  0
 22 27  1  0  0  0  0
 22 37  1  0  0  0  0
 23 28  1  0  0  0  0
 24 28  2  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
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 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16078

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OUNXGNDVWVPCOL-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$