68791
  -OEChem-10051720453D

 13 14  0     1  0  0  0  0  0999 V2000
    2.2531    0.8585   -0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694   -0.8973   -0.3199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    1.1791    0.2253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031    0.7142    0.0291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725   -0.9217   -0.4220 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0540   -1.7950    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    0.4418   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076    0.4205   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172   -1.3155   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791   -1.5479    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984   -2.8351    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388    1.6317    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043    0.0161   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05003

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(=O)N2CC12

> <INCHI_IDENTIFIER>
InChI=1S/C4H5N3O/c5-3-2-1-7(2)4(8)6-3/h2H,1H2,(H2,5,6,8)

> <INCHI_KEY>
BIXBBIPTYBJTRY-UHFFFAOYSA-N

> <FORMULA>
C4H5N3O

> <MOLECULAR_WEIGHT>
111.102

> <EXACT_MASS>
111.043261797

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.378038709047842e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
9.977541130481928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1,3-diazabicyclo[3.1.0]hex-3-en-2-one

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-1.5683882003333334

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.15724968519611

> <JCHEM_PKA_STRONGEST_BASIC>
2.528679303619695

> <JCHEM_POLAR_SURFACE_AREA>
58.459999999999994

> <JCHEM_REFRACTIVITY>
25.6983

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$