448810
  -OEChem-10051720203D

 20 20  0     0  0  0  0  0  0999 V2000
    0.3570   -2.6337   -0.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    0.6843    0.0913 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4809   -1.5094   -0.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925    0.9286    0.0975 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    2.1254    0.1736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971   -1.4253   -0.0457 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -0.3757    0.0253 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4847   -0.0259    0.0352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062    0.9349    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673   -0.2830    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292   -0.2324    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179   -1.5506   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1398    3.3627   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563    1.8268    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690    2.1022    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256    3.2558   -1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    4.1266   -0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732    3.7288    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8777    0.9074    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1342   -0.8032   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  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
 10 12  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <DATABASE_ID>
DB03705

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC1=C(C(=O)NC(N)=N1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H7N5O3/c1-7-3-2(10(12)13)4(11)9-5(6)8-3/h1H3,(H4,6,7,8,9,11)

> <INCHI_KEY>
NMCMUSAXKISTKW-UHFFFAOYSA-N

> <FORMULA>
C5H7N5O3

> <MOLECULAR_WEIGHT>
185.1408

> <EXACT_MASS>
185.054889115

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.3569397717626939

> <JCHEM_AVERAGE_POLARIZABILITY>
15.780620137786013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-(methylamino)-5-nitro-3,4-dihydropyrimidin-4-one

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-1.0837935206666665

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.775673547129468

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.255656705379881

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8464270630184254

> <JCHEM_POLAR_SURFACE_AREA>
122.65

> <JCHEM_REFRACTIVITY>
51.14860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$