448014
  -OEChem-02112022383D

 33 34  0     0  0  0  0  0  0999 V2000
   -3.7454   -0.3970    1.1550 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772    1.8150    0.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565   -0.7958   -1.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7667    1.4960   -0.3587 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.4612    0.5576    1.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758   -1.9077    0.2103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523   -1.0535    0.3115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957    0.1689   -1.1818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0391    0.8564    0.4534 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0728   -1.1520   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652   -2.2177   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -1.2095    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295   -0.0974   -0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9577    0.8422    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8008   -0.2124    1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720    0.8998   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151   -1.2025   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371   -0.4074   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7489    0.4730    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0773    0.6798   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9857    2.8641   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611   -2.3835   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3889   -3.1720    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449   -2.0247    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271   -0.0418   -1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -2.1950    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097   -0.2623    2.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2424    1.6893   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389   -1.4459    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4728    1.2013   -1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0585    3.4429   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134    2.4854   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7635    3.5483    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 26  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 29  1  0  0  0  0
  8 18  2  0  0  0  0
  8 20  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 19 20  2  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <DATABASE_ID>
DB01950

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YAEMHJKFIIIULI-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$