Mrv0541 04041303042D          

 21 23  0  0  0  0            999 V2000
   -1.8857   -5.2446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -5.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -6.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857   -6.8947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -6.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -5.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -5.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -6.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -6.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -5.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -6.8946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291   -6.4821    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436   -6.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166   -5.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416   -7.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4581   -4.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1725   -5.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1725   -6.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4581   -6.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436   -5.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8870   -4.8321    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
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
 19 13  2  0  0  0  0
 13 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11464

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC1=NC2=C(C=CC=C2)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18)

> <INCHI_KEY>
NHZLNPMOSADWGC-UHFFFAOYSA-N

> <FORMULA>
C14H12N4O2S

> <MOLECULAR_WEIGHT>
300.336

> <EXACT_MASS>
300.068096338

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6211672139635632

> <JCHEM_AVERAGE_POLARIZABILITY>
29.46105247713026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(quinoxalin-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.5522752299999998

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.785258458674918

> <JCHEM_PKA_STRONGEST_BASIC>
2.129977305120354

> <JCHEM_POLAR_SURFACE_AREA>
97.97

> <JCHEM_REFRACTIVITY>
79.29650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11464

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Sulfaquinoxaline

> <SYNONYMS>
Sulfaquinoxaline

> <SALTS>
Sulfaquinoxaline sodium

$$$$