1121782
  -OEChem-10051721023D

 46 47  0     0  0  0  0  0  0999 V2000
    4.8613   -2.0382    0.2129 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1193    0.4488   -1.1937 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -0.0251   -1.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266    1.0083   -2.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904   -3.0055    0.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2043    3.2154    0.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5959    2.0341   -0.5920 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857    1.5591    0.1153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790   -0.6616    0.0370 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    2.0515    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    1.3136    1.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -0.9139   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -0.8889   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657   -1.9599    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830    3.3258    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.6336    1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764   -1.9384    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520   -3.0094    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8572   -2.9987    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777   -1.9268    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586   -0.3404    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691    0.9814   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1755   -1.3782    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0330    1.2738   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5395   -1.0857    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9681    0.2402    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186    2.0852   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449    1.3154    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003    2.2475    1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2281    0.8462    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262    0.6567    1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3790   -0.0811   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957    3.7216    0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242    3.1568   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630    4.0938    0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7414    2.4665    2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1163    3.1464    2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633    3.3130    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642   -3.8439    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210   -3.8238    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690    0.1489    0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337   -2.4286    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4003    2.2950   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2691   -1.8895    0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0301    0.4674    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    3.9531    0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  5 20  2  0  0  0  0
  6 27  1  0  0  0  0
  6 46  1  0  0  0  0
  7 27  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 41  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  2  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 27  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07429

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)S(=O)(=O)C1=CC(=CC=C1Br)C(=O)NC1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H19BrN2O5S/c1-3-21(4-2)27(25,26)16-11-12(9-10-14(16)19)17(22)20-15-8-6-5-7-13(15)18(23)24/h5-11H,3-4H2,1-2H3,(H,20,22)(H,23,24)

> <INCHI_KEY>
VNOMZKMKBNFCMC-UHFFFAOYSA-N

> <FORMULA>
C18H19BrN2O5S

> <MOLECULAR_WEIGHT>
455.323

> <EXACT_MASS>
454.019805065

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996442758331542

> <JCHEM_AVERAGE_POLARIZABILITY>
41.47593543867411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-bromo-3-(diethylsulfamoyl)benzamido]benzoic acid

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
3.9084649653333323

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.011560520400618

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5513868715385093

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1095418370467645

> <JCHEM_POLAR_SURFACE_AREA>
103.78000000000002

> <JCHEM_REFRACTIVITY>
107.919

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$