Mrv1718004231812172D          

 44 44  0  0  0  0            999 V2000
   -1.1661    3.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500    4.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661    2.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855    4.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588    3.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500    4.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855    2.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    3.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750    4.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    2.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909    3.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140    2.3620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    4.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230    3.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867    1.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867    0.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    0.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867   -0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012   -0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    0.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8153    0.9145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8153    1.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.5020    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3867   -1.5601    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0878   -1.9727    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6723   -1.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419    0.9145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0419    1.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564    0.5020    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3820   -3.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6659   -3.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -4.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013   -3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431   -3.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6659   -2.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013   -4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174   -3.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591   -3.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174   -4.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750   -3.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5298   -4.8439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -3.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -3.5979    0.0000 C   0  0  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  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  2  0  0  0  0
 33 37  1  0  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 37 40  2  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 38 40  1  0  0  0  0
M  CHG  6  22   1  24  -1  25   1  26  -1  28   1  30  -1
M  END
> <DATABASE_ID>
DBSALT002681

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCOC(=O)C1=CC=C(N)C=C1.CCCCOC(=O)C1=CC=C(N)C=C1.OC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C11H15NO2.C6H3N3O7/c2*1-2-3-8-14-11(13)9-4-6-10(12)7-5-9;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2*4-7H,2-3,8,12H2,1H3;1-2,10H

> <INCHI_KEY>
ATAGSVCDFKGYPE-UHFFFAOYSA-N

> <FORMULA>
C28H33N5O11

> <MOLECULAR_WEIGHT>
615.596

> <EXACT_MASS>
615.217656903

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
16.94406653014736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,6-trinitrophenol; bis(butyl 4-aminobenzoate)

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.4896330623333336

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.70153876216037

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3440438370953145

> <JCHEM_PKA_STRONGEST_BASIC>
-8.682829848019434

> <JCHEM_POLAR_SURFACE_AREA>
149.65000000000003

> <JCHEM_REFRACTIVITY>
47.000400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-trinitrophenol; bis(butamben)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002681

> <NAME>
Butamben picrate

> <DRUG_DRUGBANK_ID>
DB11148

> <DRUG_NAME>
Butamben

> <CAS_NUMBER>
577-48-0

> <UNII>
D4ZFB7ZH5Y

$$$$