SEH
  Mrv0541 02231217542D          

 17 17  0  0  0  0            999 V2000
   -0.2171   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974    0.3113    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315    0.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119   -0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974   -1.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974   -2.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171   -0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171   -2.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315   -1.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315   -2.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    0.3113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    1.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    1.5488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974    1.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6244    2.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7994    0.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04779

> <DATABASE_NAME>
drugbank

> <SMILES>
CCS\C(CC1=CC=CC=C1)=N/OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO4S2/c1-2-16-10(11-15-17(12,13)14)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13,14)/b11-10-

> <INCHI_KEY>
VZFUNHITNWTQFU-KHPPLWFESA-N

> <FORMULA>
C10H13NO4S2

> <MOLECULAR_WEIGHT>
275.345

> <EXACT_MASS>
275.028599289

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999998417958432

> <JCHEM_AVERAGE_POLARIZABILITY>
26.795558800588072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(Z)-[1-(ethylsulfanyl)-2-phenylethylidene]amino]oxy}sulfonic acid

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
1.047548850860993

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.3521709271940523

> <JCHEM_PKA_STRONGEST_BASIC>
0.2037596523474472

> <JCHEM_POLAR_SURFACE_AREA>
75.96

> <JCHEM_REFRACTIVITY>
67.04170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04779

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ETHYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE

$$$$