5917
  -OEChem-10061700213D

 20 21  0     0  0  0  0  0  0999 V2000
    0.5670   -0.6406    0.2123 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833   -1.1053   -0.1106 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784    1.1230   -0.1339 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185   -0.0217   -0.3213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -0.0484   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372   -1.3209   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057    1.2614   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245   -1.5321    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164    1.5602    0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    0.7243    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388   -0.0508    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537   -0.0766   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122   -2.1751   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342   -1.3209   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311    2.0768   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    1.2644   -1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795   -1.3938    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566   -2.5577    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968    1.4350    1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372    2.6135    0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13415

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1CCN2N=NN=C2CC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2

> <INCHI_KEY>
CWRVKFFCRWGWCS-UHFFFAOYSA-N

> <FORMULA>
C6H10N4

> <MOLECULAR_WEIGHT>
138.174

> <EXACT_MASS>
138.090546338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.145065901697196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.5919167299999999

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.45121228463311536

> <JCHEM_POLAR_SURFACE_AREA>
43.6

> <JCHEM_REFRACTIVITY>
50.0726

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cardiol

> <JCHEM_VEBER_RULE>
0

$$$$