4495
  -OEChem-10051720413D

 33 34  0     0  0  0  0  0  0999 V2000
   -3.2618    1.9290    0.0715 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587    1.0526    0.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393    3.1599   -0.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572    0.8043    0.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -4.7175   -0.1835 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2473   -3.8532    0.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271    1.4455   -0.7477 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -3.7269    0.2558 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3089    0.1391   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275   -0.0258    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968   -0.9770   -0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662   -1.3068    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214   -2.4230    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030   -2.2580   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5873    2.3590    1.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    1.2272    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469    1.0737   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    1.5498    1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589    1.2487   -1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546    1.7250    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627    1.5743   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008    2.1708   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110   -0.8651   -1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823   -1.4165    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634   -3.1042   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175    3.1211    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3992    2.7593    2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794    1.4648    2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809    0.8393   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043    1.6668    2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983    1.1358   -2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    1.9785    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4841    1.7116   -0.9425 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  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <DATABASE_ID>
DB04743

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3

> <INCHI_KEY>
HYWYRSMBCFDLJT-UHFFFAOYSA-N

> <FORMULA>
C13H12N2O5S

> <MOLECULAR_WEIGHT>
308.31

> <EXACT_MASS>
308.046692194

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6674513616059308

> <JCHEM_AVERAGE_POLARIZABILITY>
28.92995966929087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-nitro-2-phenoxyphenyl)methanesulfonamide

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
1.7866563706666665

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.69743555098183

> <JCHEM_PKA_STRONGEST_BASIC>
-3.727156867633577

> <JCHEM_POLAR_SURFACE_AREA>
98.53999999999999

> <JCHEM_REFRACTIVITY>
75.3025

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$