5334
  -OEChem-10051722133D

 36 37  0     0  0  0  0  0  0999 V2000
   -0.2868   -3.1276   -0.3713 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213   -4.3738    0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968   -3.1033   -1.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764    2.6386   -1.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231    3.0802   -1.1426 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3328    3.5011    0.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -2.5861    0.6200 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364    1.0501    0.4743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842    2.7186   -0.0241 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9271   -1.8980   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462   -1.2329    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657   -0.7778   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584   -2.0356    0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669    0.0671    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357    0.2047   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -1.0531    1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354   -0.8182   -0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9950   -0.3548    1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9319    1.3823    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798    0.4943   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395    0.9577    1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302    2.2340   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928    3.0325    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844   -2.9245    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580   -0.6526   -1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427   -2.8954    1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    1.0413   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466   -1.1723    1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117   -1.4968   -1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110   -0.6760    2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628    0.7885   -1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864    1.6217    2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4787    0.8766    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955    3.3252    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323    3.9333   -0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    2.4324    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  4 22  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  8 33  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <DATABASE_ID>
DB11463

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N3O5S/c1-10(18)15-11-4-8-14(9-5-11)23(21,22)16-12-2-6-13(7-3-12)17(19)20/h2-9,16H,1H3,(H,15,18)

> <INCHI_KEY>
GWBPFRGXNGPPMF-UHFFFAOYSA-N

> <FORMULA>
C14H13N3O5S

> <MOLECULAR_WEIGHT>
335.33

> <EXACT_MASS>
335.057591705

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.197137123551204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(4-nitrophenyl)sulfamoyl]phenyl}acetamide

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.6386056566666665

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.893292250125274

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.435424391314546

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4244483030925235

> <JCHEM_POLAR_SURFACE_AREA>
118.41

> <JCHEM_REFRACTIVITY>
84.0737

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfanitran

> <JCHEM_VEBER_RULE>
0

$$$$