4369374
  -OEChem-10051720083D

 16 16  0     0  0  0  0  0  0999 V2000
   -1.6931    2.3743    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700   -2.1810    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761    0.4745    0.0002 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4281   -1.7004   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218   -1.3619   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374    0.1005   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -0.5244    0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0162    2.1185    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376   -0.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496    0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348    1.2330   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980   -1.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722   -2.2984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426    0.2496   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253    2.0773   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626    3.0241   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <DATABASE_ID>
DB03099

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=C(NC(=O)NC1=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H4N4O4/c5-1-2(8(11)12)6-4(10)7-3(1)9/h5H2,(H2,6,7,9,10)

> <INCHI_KEY>
CLOSWQFGCBFNCK-UHFFFAOYSA-N

> <FORMULA>
C4H4N4O4

> <MOLECULAR_WEIGHT>
172.099

> <EXACT_MASS>
172.023254636

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9661168746302125

> <JCHEM_AVERAGE_POLARIZABILITY>
13.055244904570923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-6-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-1.5862020943333333

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.372808194028881

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.609997635084959

> <JCHEM_PKA_STRONGEST_BASIC>
-6.938579112299392

> <JCHEM_POLAR_SURFACE_AREA>
127.36000000000001

> <JCHEM_REFRACTIVITY>
33.57990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$