MNS
  Mrv0541 02231216312D          

 17 18  0  0  0  0            999 V2000
   -0.8215   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075    1.4484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220    1.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    1.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215   -1.8516    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215   -2.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465   -1.8516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035   -1.8516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  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>
DB02866

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C1=C2C=CC=C(C2=CC=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3,(H2,13,15,16)

> <INCHI_KEY>
TYNBFJJKZPTRKS-UHFFFAOYSA-N

> <FORMULA>
C12H14N2O2S

> <MOLECULAR_WEIGHT>
250.317

> <EXACT_MASS>
250.077598392

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.003176460830146773

> <JCHEM_AVERAGE_POLARIZABILITY>
25.788329463711598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(dimethylamino)naphthalene-1-sulfonamide

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
1.6767972009999996

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.965947712108525

> <JCHEM_PKA_STRONGEST_BASIC>
4.630942302987777

> <JCHEM_POLAR_SURFACE_AREA>
63.400000000000006

> <JCHEM_REFRACTIVITY>
69.0947

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02866

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02203

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dansylamide

$$$$