Mrv1909 02282022302D          

  9  9  0  0  0  0            999 V2000
   -0.3546   -0.8247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0805    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0805   -0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805   -0.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    1.6496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  2  1  1  0  0  0  0
  9  1  1  0  0  0  0
  3  2  1  0  0  0  0
  7  2  2  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  8  4  1  0  0  0  0
  6  5  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04314

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=CC(N)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H7N3O/c1-8-3-2-4(6)7-5(8)9/h2-3H,1H3,(H2,6,7,9)

> <INCHI_KEY>
HWPZZUQOWRWFDB-UHFFFAOYSA-N

> <FORMULA>
C5H7N3O

> <MOLECULAR_WEIGHT>
125.1286

> <EXACT_MASS>
125.058911861

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.009087979032131701

> <JCHEM_AVERAGE_POLARIZABILITY>
12.017119335602302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-methyl-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.42

> <JCHEM_LOGP>
-1.0138900770000001

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.221021011258117

> <JCHEM_PKA_STRONGEST_BASIC>
4.962432219425639

> <JCHEM_POLAR_SURFACE_AREA>
58.69

> <JCHEM_REFRACTIVITY>
32.845200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04314

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00076

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Methylcytosine

> <SYNONYMS>
N-Methylcytosine

$$$$