Mrv0541 02231218032D          

  8  9  0  0  1  0            999 V2000
    2.1503    1.6420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897    0.6025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203    0.1901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503   -1.2620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897   -0.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051   -0.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051    0.8575    0.0000 C   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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05003

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB05003

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Imexon

> <SYNONYMS>
Imexon

$$$$