5939
  -OEChem-12011922363D

 14 13  0     0  0  0  0  0  0999 V2000
   -0.0555    0.7739    0.1325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769    0.5556    0.1324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511   -1.3367   -0.2282 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392   -0.3065    1.1155 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828    0.1201   -1.1829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    0.0182    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784    0.1754    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101    1.5449    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082   -0.0184    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319   -1.8343   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040   -1.8824   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305   -0.2441    2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529   -0.7396    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006   -0.3356   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  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  7  2  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13100

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)NC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)

> <INCHI_KEY>
XNCOSPRUTUOJCJ-UHFFFAOYSA-N

> <FORMULA>
C2H7N5

> <MOLECULAR_WEIGHT>
101.113

> <EXACT_MASS>
101.070145245

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.395205531970385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carbamimidamidomethanimidamide

> <ALOGPS_LOGP>
-2.12

> <JCHEM_LOGP>
-1.4580147296666666

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.201313477099667

> <JCHEM_PKA_STRONGEST_BASIC>
12.060498732728346

> <JCHEM_POLAR_SURFACE_AREA>
111.77

> <JCHEM_REFRACTIVITY>
46.5734

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1,3-benzodiazol-1-ylsulfonyl}phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$