1145
  Mrv0541 02231215172D          

 25 26  0  0  1  0            999 V2000
    3.0790    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  2 24  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  3 25  1  0  0  0  0
 10 18  1  0  0  0  0
 10 24  1  0  0  0  0
 11 19  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  2  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01145

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=O)CNC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NCS(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O6S3/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20)

> <INCHI_KEY>
NEDPPCHNEOMTJV-UHFFFAOYSA-N

> <FORMULA>
C14H16N2O6S3

> <MOLECULAR_WEIGHT>
404.482

> <EXACT_MASS>
404.017048324

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.999984786474931

> <JCHEM_AVERAGE_POLARIZABILITY>
38.8093542755626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(4-{4-[(sulfinomethyl)amino]benzenesulfonyl}phenyl)amino]methanesulfinic acid

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.2705000000000002

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.301029995663626

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6989700043356633

> <JCHEM_PKA_STRONGEST_BASIC>
-0.0563710140616589

> <JCHEM_POLAR_SURFACE_AREA>
132.8

> <JCHEM_REFRACTIVITY>
96.95240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01145

> <SECONDARY_ACCESSION_NUMBERS>
APRD00704

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulfoxone

> <SYNONYMS>
Aldesulfone; Aldesulphone

> <SALTS>
Sulfoxone sodium

$$$$