Mrv1572004221604072D          

 10 11  0  0  0  0            999 V2000
    4.5149    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    1.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    0.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    1.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380    1.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13415

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB13415

> <DRUG_GROUPS>
experimental; withdrawn

> <GENERIC_NAME>
Pentetrazol

> <SYNONYMS>
Pentetrazol; Pentylenetetrazol

$$$$