Mrv0541 07041311582D          

 24 26  0  0  0  0            999 V2000
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7815   -2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -1.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4490   -1.8525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.0679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7815   -3.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   -2.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  2  0  0  0  0
 11  8  1  0  0  0  0
 13 12  1  0  0  0  0
 15  7  2  0  0  0  0
 16 12  2  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  9  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 22 18  2  0  0  0  0
 23 18  2  0  0  0  0
 24 10  1  0  0  0  0
 24 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00751

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1N(\N=C\C2=CC=C(O2)C2=CC=C(C=C2)N(=O)=O)C(=O)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10N4O6/c19-12-13(20)17(14(21)16-12)15-7-10-5-6-11(24-10)8-1-3-9(4-2-8)18(22)23/h1-7,13,20H,(H,16,19,21)/b15-7+

> <INCHI_KEY>
PGORTQZSSAZLCK-VIZOYTHASA-N

> <FORMULA>
C14H10N4O6

> <MOLECULAR_WEIGHT>
330.2524

> <EXACT_MASS>
330.060034072

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000106909685913

> <JCHEM_AVERAGE_POLARIZABILITY>
30.85316405298588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dihydroxy-1-[(E)-{[5-(4-nitrophenyl)furan-2-yl]methylidene}amino]-2,5-dihydro-1H-imidazol-2-one

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
0.33377620967710775

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.970688587034362

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.895342119154642

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9866523559705846

> <JCHEM_POLAR_SURFACE_AREA>
144.45

> <JCHEM_REFRACTIVITY>
80.39459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00751

> <NAME>
5-hydroxydantrolene

> <UNII>
Y9S8199RFW

$$$$