TNL
  Mrv0541 02231215382D          

 16 16  0  0  0  0            999 V2000
    0.4705    0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705   -0.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -0.9607    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1850   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994   -0.5482    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2440   -0.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584   -0.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729   -0.9607    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6729   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874   -0.5482    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9584    0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    1.5143    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9584    1.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705    1.9268    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  6   4   1   6  -1   9   1  11  -1  14   1  16  -1
M  END
> <DATABASE_ID>
DB01676

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3

> <INCHI_KEY>
SPSSULHKWOKEEL-UHFFFAOYSA-N

> <FORMULA>
C7H5N3O6

> <MOLECULAR_WEIGHT>
227.1311

> <EXACT_MASS>
227.017834907

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.05441228540769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1,3,5-trinitrobenzene

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
2.306619773333334

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
129.42000000000002

> <JCHEM_REFRACTIVITY>
50.06070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01676

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03079

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trinitrotoluene

> <SYNONYMS>
2,4,6-TNT; 2,4,6-trinitrotoluene; 2,4,6-trinitrotoluol; TNT; α-TNT

$$$$