Mrv1652312081619472D          

 25 25  0  0  0  0            999 V2000
    1.6923    1.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923    1.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1048   -0.1697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798   -0.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402    0.8698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729    0.3178    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -0.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249    0.9309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860   -0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144   -1.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -1.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122   -1.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837   -0.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706    0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253   -1.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443    0.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4590    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7445   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1735   -0.2357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8879    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6024   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3169    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  1  0  0  0  0
  2  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 15 16  2  0  0  0  0
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 14 17  1  0  0  0  0
  3 18  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001376

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCNCCO.CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N3O3S.C4H11NO2/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10;6-3-1-5-2-4-7/h3-6,14H,12H2,1-2H3;5-7H,1-4H2

> <INCHI_KEY>
FEPTXVIRMZIGFY-UHFFFAOYSA-N

> <FORMULA>
C15H24N4O5S

> <MOLECULAR_WEIGHT>
372.44

> <EXACT_MASS>
372.146741063

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
26.856636363102936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-hydroxyethyl)amino]ethan-1-ol; 4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.7306131126666664

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.804935010563596

> <JCHEM_PKA_STRONGEST_BASIC>
2.1668034019798292

> <JCHEM_POLAR_SURFACE_AREA>
98.22

> <JCHEM_REFRACTIVITY>
67.91860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethanolamine; ganda

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001376

> <NAME>
Sulfisoxazole diolamine

> <DRUG_DRUGBANK_ID>
DB00263

> <DRUG_NAME>
Sulfisoxazole

> <CAS_NUMBER>
4299-60-9

> <UNII>
30S4B46J8B

$$$$