359
  Mrv0541 02231214372D          

 17 18  0  0  0  0            999 V2000
    2.4751    0.5404    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.7597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 14  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00359

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)

> <INCHI_KEY>
SEEPANYCNGTZFQ-UHFFFAOYSA-N

> <FORMULA>
C10H10N4O2S

> <MOLECULAR_WEIGHT>
250.277

> <EXACT_MASS>
250.052446274

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.505798267759741

> <JCHEM_AVERAGE_POLARIZABILITY>
24.343386002678034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
0.38726080800000007

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.989915418119709

> <JCHEM_PKA_STRONGEST_BASIC>
2.0129080979522933

> <JCHEM_POLAR_SURFACE_AREA>
97.97

> <JCHEM_REFRACTIVITY>
64.20090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00359

> <SECONDARY_ACCESSION_NUMBERS>
APRD00190

> <DRUG_GROUPS>
approved; investigational; vet_approved

> <GENERIC_NAME>
Sulfadiazine

> <SYNONYMS>
2-sulfanilamidopyrimidine; 2-sulfanilylaminopyrimidine; 4-amino-N-2-pyrimidinylbenzenesulfonamide; N(1)-2-Pyrimidinylsulfanilamide; N(1)-2-Pyrimidylsulfanilamide; Sulfadiazin; Sulfadiazina; Sulfadiazine; Sulfadiazinum; Sulfapyrimidine; Sulphadiazine

> <PRODUCTS>
Coptin Oral Suspension; Coptin Tab; Ovoquinol Cones; Ovoquinol Crm Vaginale; Sulfadiazine; Sulfadiazine Sodium; Sulfadiazine Tab 7.7gr; Trisulfaminic Sus; Trisulfaminic Tab

> <INTERNATIONAL_BRANDS>
Adiazine

> <SALTS>
Sulfadiazine sodium

$$$$