Mrv0541 02241205412D          

 24 27  0  0  0  0            999 V2000
    2.0367   -0.4741    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846   -1.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -3.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -4.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
M  CHG  2   1  -1   6   1
M  END
> <DATABASE_ID>
T3D3558

> <DATABASE_NAME>
t3db

> <SMILES>
[N-](C1=NN(C=[N+]1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N4/c1-4-10-17(11-5-1)21-20-22-24(19-14-8-3-9-15-19)16-23(20)18-12-6-2-7-13-18/h1-16H

> <INCHI_KEY>
CWGBFIRHYJNILV-UHFFFAOYSA-N

> <FORMULA>
C20H16N4

> <MOLECULAR_WEIGHT>
312.3678

> <EXACT_MASS>
312.137496532

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.99923775412606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-diphenyl-3-(phenylazanidyl)-1H-1,2,4λ⁵-triazol-4-ylium

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
2.4955744618615885

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2216426642613794

> <JCHEM_PKA_STRONGEST_BASIC>
-4.14498405458868

> <JCHEM_POLAR_SURFACE_AREA>
30.93

> <JCHEM_REFRACTIVITY>
103.72280000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-diphenyl-3-(phenylazanidyl)-1,2,4λ⁵-triazol-4-ylium

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3558

> <NAME>
Cellulose nitrate

> <CAS>
9004-70-0

> <SYNONYMS>
CELLOIDIN; Cellulose nitric acid

> <TYPES>
Inorganic Compound; Organic Compound; Explosive Agent; Nitrate; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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