TMU
  Mrv0541 02231215512D          

 21 22  0  0  0  0            999 V2000
   -1.6360    0.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897   -0.0247    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223    1.1314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216   -0.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417    0.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292    1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    0.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622    0.5022    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5074   -0.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    1.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2471    1.1696    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.0978   -0.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219    0.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363   -0.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508    0.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363   -0.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -0.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508   -1.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -0.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0797   -1.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7942   -0.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2   8   1  11  -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>
InChIKey=YAEMHJKFIIIULI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.900673403052195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
308.057925582

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H12N4O4S

> <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_MASS>
308.313

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.450363986580037

> <JCHEM_PKA_STRONGEST_BASIC>
-4.171684085898656

> <JCHEM_POLAR_SURFACE_AREA>
109.07000000000001

> <JCHEM_REFRACTIVITY>
76.7365

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01950

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-Methoxybenzyl)-N'-(5-Nitro-1,3-Thiazol-2-Yl)Urea

$$$$