891
  Mrv1909 12222217202D          

 20 21  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    2.6027    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    2.6027    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
    3.1894   -3.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    3.0152    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
 16 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03573

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N3O4S/c1-15(17)9-2-5-11(6-3-9)20(18,19)14-12-7-4-10(16)8-13-12/h2-8,15-16H,1H3,(H,13,14)

> <INCHI_KEY>
RZJFYMQXVYMQJC-UHFFFAOYSA-N

> <FORMULA>
C12H13N3O4S

> <MOLECULAR_WEIGHT>
295.31

> <EXACT_MASS>
295.062677085

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9305199133323859

> <JCHEM_AVERAGE_POLARIZABILITY>
28.923337616045792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-hydroxypyridin-2-yl)-4-(methylnitroso)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
-3.0493015835692834

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.414265594627807

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.062380841904878

> <JCHEM_PKA_STRONGEST_BASIC>
4.622161445066851

> <JCHEM_POLAR_SURFACE_AREA>
119.83

> <JCHEM_REFRACTIVITY>
83.4985

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03573

> <NAME>
N4-acetyl-5'-hydroxysulfapyridine

$$$$