9820073
  -OEChem-10051722453D

 45 47  0     0  0  0  0  0  0999 V2000
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   -5.1785    1.2524   -1.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1062    1.3881    1.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319   -2.3123    0.0494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087    2.9588   -0.1185 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625   -1.9767   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -1.4211    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647   -4.2214    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -3.6744    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884   -3.1505    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468   -0.6207   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -0.9220    1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055   -1.0495   -1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813    0.3489    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946   -5.6578    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449   -0.0293   -1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2167    0.0991    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087   -0.0324    1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797   -0.1598   -1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    1.2820   -1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    1.4105    0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829    2.0020   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911    4.1645    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121    5.5779    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734   -4.1444    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676   -3.2262    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958   -1.2100    2.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0724   -0.3498    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485   -5.8669   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727   -5.9827    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253   -6.2631   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0056    0.1285   -2.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6140    3.5629    0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110    3.9206    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579    4.1065    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1584    5.6487   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  5  7  1  0  0  0  0
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 25 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12378

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=CC=C(C=C1)C1=CC(C)=CN1C1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O3S/c1-3-24-17-8-4-15(5-9-17)19-12-14(2)13-21(19)16-6-10-18(11-7-16)25(20,22)23/h4-13H,3H2,1-2H3,(H2,20,22,23)

> <INCHI_KEY>
JTMITOKKUMVWRT-UHFFFAOYSA-N

> <FORMULA>
C19H20N2O3S

> <MOLECULAR_WEIGHT>
356.44

> <EXACT_MASS>
356.119463686

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.33253144607067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(4-ethoxyphenyl)-4-methyl-1H-pyrrol-1-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
3.8205797766666665

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.865328892664829

> <JCHEM_PKA_STRONGEST_BASIC>
-4.841854104480352

> <JCHEM_POLAR_SURFACE_AREA>
74.32

> <JCHEM_REFRACTIVITY>
109.23499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
apricoxib

> <JCHEM_VEBER_RULE>
0

$$$$