446312
  -OEChem-10051720063D

 18 19  0     0  0  0  0  0  0999 V2000
    1.4746    1.3142    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392   -2.6595   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9675   -0.6760    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797   -0.9478   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464    1.4889   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850    1.2717   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660   -0.5872    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111    0.7834    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920   -1.4360    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884    0.2184   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234    0.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7337    0.4942   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496   -1.1800    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066   -0.4379   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156    1.0682   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157    1.0673    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1103    0.6824   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288    2.2757   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02993

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC2=C(O1)N=C(N)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4O2/c1-2-8-3-4(11)9-6(7)10-5(3)12-2/h1H3,(H3,7,9,10,11)

> <INCHI_KEY>
NEKSCFHMQPOHBF-UHFFFAOYSA-N

> <FORMULA>
C6H6N4O2

> <MOLECULAR_WEIGHT>
166.1374

> <EXACT_MASS>
166.049075456

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0015641266344342242

> <JCHEM_AVERAGE_POLARIZABILITY>
15.376500931573013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-2-methyl-6H,7H-[1,3]oxazolo[5,4-d]pyrimidin-7-one

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-0.9628409159999998

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.805048099436647

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1549510798076317

> <JCHEM_POLAR_SURFACE_AREA>
93.50999999999999

> <JCHEM_REFRACTIVITY>
40.2201

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$