891
  Mrv1909 12222217002D          

 19 20  0  0  0  0            999 V2000
    2.4751    0.5404    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    1.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.7597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    2.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    2.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -3.1722    0.0000 O   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  4  1  0  0  0  0
  1  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03572

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(=O)C1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N3O3S/c1-15(16)10-5-7-11(8-6-10)19(17,18)14-12-4-2-3-9-13-12/h2-9,15H,1H3,(H,13,14)

> <INCHI_KEY>
CGGGOQHMXNAGAU-UHFFFAOYSA-N

> <FORMULA>
C12H13N3O3S

> <MOLECULAR_WEIGHT>
279.31

> <EXACT_MASS>
279.067762465

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.7374072375916971

> <JCHEM_AVERAGE_POLARIZABILITY>
28.002580209991436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(methylnitroso)-N-(pyridin-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
-2.7066

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.906200128548996

> <JCHEM_PKA_STRONGEST_BASIC>
4.6188102370388915

> <JCHEM_POLAR_SURFACE_AREA>
99.6

> <JCHEM_REFRACTIVITY>
81.51760000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(methylnitroso)-N-(pyridin-2-yl)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03572

> <NAME>
N4-acetylsulfapyridine

> <UNII>
3CM4B5MZJP

$$$$