4806
  -OEChem-10061700183D

 40 42  0     0  0  0  0  0  0999 V2000
    4.4050    1.5517    0.1814 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -2.5710    1.1412 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7596    2.5975    1.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    1.6873   -1.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561    0.0243   -1.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1085   -2.4650    1.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -2.2523   -0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934    0.9445    0.2756 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540    0.0453    0.8123 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2403   -1.2755   -1.0907 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687    1.3734    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    1.0902    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041    0.8448   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    1.7594    1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    0.7022   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5585    1.6167    1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566    0.4392   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320    0.4392   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642   -0.6524    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5146    1.5602   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542   -1.1623    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7300   -0.6230    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8805    1.5894   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4881    0.4979    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5996   -1.8377    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127   -3.3836   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -2.5402   -1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396    0.5586   -1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    2.1663    2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765    0.2905   -1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    1.9183    2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    1.2536    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324   -0.0100    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0529    2.4172   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2364   -1.4622    0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4709    2.4619   -0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5523    0.5198    0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585   -4.4043   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -2.7999   -2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878   -3.2612    1.9004 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  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 21  1  0  0  0  0
  2 26  1  0  0  0  0
  5 18  2  0  0  0  0
  6 25  1  0  0  0  0
  6 40  1  0  0  0  0
  7 25  2  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 32  1  0  0  0  0
  9 21  1  0  0  0  0
  9 33  1  0  0  0  0
 10 21  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 22  2  0  0  0  0
 19 25  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 26 27  2  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13248

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC=CC=C1C(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23)

> <INCHI_KEY>
PBMSWVPMRUJMPE-UHFFFAOYSA-N

> <FORMULA>
C17H13N3O5S2

> <MOLECULAR_WEIGHT>
403.43

> <EXACT_MASS>
403.029662879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
37.830037961412756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}carbamoyl)benzoic acid

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.5534215989999995

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.767065980913524

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9123090391857196

> <JCHEM_PKA_STRONGEST_BASIC>
0.5883620618028794

> <JCHEM_POLAR_SURFACE_AREA>
125.46000000000001

> <JCHEM_REFRACTIVITY>
100.36159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phthalylsulphathiazole

> <JCHEM_VEBER_RULE>
0

$$$$