5447130
  -OEChem-10051719123D

 20 20  0     0  0  0  0  0  0999 V2000
    1.5244   -0.6432    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8863    0.3196   -0.0009 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9355   -1.6591    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5258    1.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8414   -0.3960   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9713    0.1294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0726   -0.6547   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3430   -0.9912    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4320    0.1416    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377    1.4623    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830    0.2086    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    1.5149    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571   -0.5293   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3225   -0.0582   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518    2.2974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738    2.3991    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316   -1.6350   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552   -1.6628   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3165   -0.7059    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1520   -1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4 14  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <DATABASE_ID>
DB00336

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)N\N=C\C1=CC=C(O1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)/b8-3+

> <INCHI_KEY>
IAIWVQXQOWNYOU-FPYGCLRLSA-N

> <FORMULA>
C6H6N4O4

> <MOLECULAR_WEIGHT>
198.1362

> <EXACT_MASS>
198.0389047

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6037431251294846e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
16.970836723629752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(E)-[(5-nitrofuran-2-yl)methylidene]amino]urea

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-0.13506338633333326

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.213885115106688

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.794831274785802

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9815602163879418

> <JCHEM_POLAR_SURFACE_AREA>
123.76

> <JCHEM_REFRACTIVITY>
44.206399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$