Mrv1909 02122003382D          

 21 22  0  0  0  0            999 V2000
   -1.4760    0.7940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    0.7940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673    0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818    0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818    1.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963    2.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107    1.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107    0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963    0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252    2.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2397    1.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   -0.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904    0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767   -0.4389    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837   -0.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961    0.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441    0.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192   -1.3641    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9343   -2.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397   -1.4503    0.0000 O   0  5  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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  CHG  2  19   1  21  -1
M  END
> <DATABASE_ID>
DB01950

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(CNC(=O)NC2=NC=C(S2)[N+]([O-])=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17)

> <INCHI_KEY>
YAEMHJKFIIIULI-UHFFFAOYSA-N

> <FORMULA>
C12H12N4O4S

> <MOLECULAR_WEIGHT>
308.313

> <EXACT_MASS>
308.057925582

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.23140895414279214

> <JCHEM_AVERAGE_POLARIZABILITY>
29.90299028253209

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.1169115133333336

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.5213151562601

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2103018525378255

> <JCHEM_POLAR_SURFACE_AREA>
106.39000000000001

> <JCHEM_REFRACTIVITY>
75.7323

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenosine 3',5'-diphosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01950

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03075

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
AR-AO-14418

$$$$