448660
  -OEChem-10051720293D

 45 47  0     0  0  0  0  0  0999 V2000
    4.2397    2.2512   -2.7521 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6907    2.3199    2.9655 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729    1.4349   -0.6724 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963   -2.8509   -0.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681    2.7355   -1.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2419    0.5782   -1.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166   -2.6995    0.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4635    3.3254    0.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7719    1.6628    0.9678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605   -0.8446   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191   -1.8667   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822   -1.5013   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0606   -3.0619   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758    0.5443   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098   -0.8532   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499    0.5610   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -4.4691   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    1.2411   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403   -1.7310   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861   -0.3829    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991   -5.0203    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0158    0.4487    1.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006    2.7337    1.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540    0.2232    1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853    0.1943   -1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877    1.4517   -1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564    1.4806    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8732    2.0949    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7309   -1.4189   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536    1.1513   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -5.0838   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455   -4.6032   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5505    2.3282   -0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092   -4.4605    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -6.0715    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872   -4.9507    1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5328   -0.3160    1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6659    0.7029    2.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0774    0.0431    2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724    3.6654    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839    2.4369    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6655    2.9339    2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244   -0.2673    2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343   -0.3186   -2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847    3.5921   -0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  7 19  2  0  0  0  0
  8 28  1  0  0  0  0
  8 45  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 27  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 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04142

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=C(C(=O)C2=CC(Br)=C(O)C(Br)=C2)C2=C(O1)C=C(C=C2)S(=O)(=O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H17Br2NO5S/c1-4-15-17(18(23)10-7-13(20)19(24)14(21)8-10)12-6-5-11(9-16(12)27-15)28(25,26)22(2)3/h5-9,24H,4H2,1-3H3

> <INCHI_KEY>
FEYGJZKVMASWJB-UHFFFAOYSA-N

> <FORMULA>
C19H17Br2NO5S

> <MOLECULAR_WEIGHT>
531.215

> <EXACT_MASS>
528.919418643

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9872666496963

> <JCHEM_AVERAGE_POLARIZABILITY>
46.40491507362237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N,N-dimethyl-1-benzofuran-6-sulfonamide

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.601128802

> <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_ACIDIC>
5.1105082267831285

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0713344639176414

> <JCHEM_POLAR_SURFACE_AREA>
87.81999999999998

> <JCHEM_REFRACTIVITY>
114.3261

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$