8376
  -OEChem-10051719403D

 21 21  0     0  0  0  0  0  0999 V2000
    0.5454   -3.5140    0.0012 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5495    3.5137    0.0008 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4677   -2.4539   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    2.4513    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5931   -1.0959    0.0004 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5922    1.0993    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142   -2.4540    0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2170    2.4527    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9846    0.0015    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2253   -0.0006   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271   -1.2082   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284    1.2078   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646    0.0008   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678   -1.2074   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666    1.2084   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239   -0.0016    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4159   -2.1468   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137    2.1483   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226    0.2418   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863    0.6934    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154   -0.8111    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  CHG  6   1  -1   2  -1   5  -1   7   1   8   1   9   1
M  END
> <DATABASE_ID>
DB01676

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$