Mrv1652306231722442D          

 26 26  0  0  0  0            999 V2000
    0.7740    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -1.3406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -2.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -1.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845   -1.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6706    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9562    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9562    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6706    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6706    2.7107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6706   -0.5893    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4956   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6706   -1.4143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9562   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9562   -2.6518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417   -1.4143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  2  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
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13547

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC1=CC=C(C=C1)S(N)(=O)=O.NC(=S)NS(=O)(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N3O2S2.C7H10N2O2S/c8-5-1-3-6(4-2-5)14(11,12)10-7(9)13;8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,8H2,(H3,9,10,13);1-4H,5,8H2,(H2,9,10,11)

> <INCHI_KEY>
ZLYHTQKHXIVMLY-UHFFFAOYSA-N

> <FORMULA>
C14H19N5O4S3

> <MOLECULAR_WEIGHT>
417.52

> <EXACT_MASS>
417.059917634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
21.76147391509585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-aminobenzenesulfonyl)thiourea; 4-(aminomethyl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
0.29528298799999997

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.31271281745568

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.1316044009998585

> <JCHEM_PKA_STRONGEST_BASIC>
2.2517085910483616

> <JCHEM_POLAR_SURFACE_AREA>
98.21

> <JCHEM_REFRACTIVITY>
59.1498

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
emilene; sulfanilthiourea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13547

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sulfatolamide

> <SYNONYMS>
Sulfatolamide

$$$$