3520
  -OEChem-10051719173D

  9  8  0     0  0  0  0  0  0999 V2000
   -0.7372   -1.1253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615    1.1693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504   -0.0414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0483   -0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -2.0530   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495   -1.0635   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948    2.0697    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757    1.1725    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069    0.9207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00536

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)

> <INCHI_KEY>
ZRALSGWEFCBTJO-UHFFFAOYSA-N

> <FORMULA>
CH5N3

> <MOLECULAR_WEIGHT>
59.0705

> <EXACT_MASS>
59.048347175

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999971716974311

> <JCHEM_AVERAGE_POLARIZABILITY>
5.570297022100641

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
guanidine

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-1.236839015

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.547900248166645

> <JCHEM_POLAR_SURFACE_AREA>
75.89

> <JCHEM_REFRACTIVITY>
25.858800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$