126690
  -OEChem-10051720113D

 34 34  0     0  0  0  0  0  0999 V2000
   -3.8317   -1.5050   -3.2643 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016   -1.4552    3.3936 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    3.7787   -0.0219 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0827    2.5734   -0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502   -2.5858    1.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0412    1.7231   -0.0073 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2505   -0.4621    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614    0.0876   -0.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332    2.6705   -0.0177 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5435    0.5728   -0.0044 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6646   -2.5991   -1.2145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543    0.2230   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915    0.0236   -1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876    0.0255    1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518    1.4810   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337   -0.9279   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244   -0.8208   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1271    0.4371   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    1.5881   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258   -1.4129   -1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199   -1.3695    1.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151   -2.0459    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869    0.6228   -2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7881    0.4670   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791    0.7528    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371    0.3077    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3310   -1.9115    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    2.5688   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -2.0296   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9492   -1.8722   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -1.6674    2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -2.1206    1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088   -3.4539   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924   -2.1738   -2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 22  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 22  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 21  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  CHG  4   3  -1   6  -1   9   1  10   1
M  END
> <DATABASE_ID>
DB03228

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H12Cl2N4O5/c12-1-3-15(4-2-13)9-5-7(11(14)18)8(16(19)20)6-10(9)17(21)22/h5-6H,1-4H2,(H2,14,18)

> <INCHI_KEY>
DQMALWRRERBILB-UHFFFAOYSA-N

> <FORMULA>
C11H12Cl2N4O5

> <MOLECULAR_WEIGHT>
351.143

> <EXACT_MASS>
350.018474928

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00010471775080428226

> <JCHEM_AVERAGE_POLARIZABILITY>
30.665758340909992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[bis(2-chloroethyl)amino]-2,4-dinitrobenzamide

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
2.1408780356666677

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.979932397947218

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3587160375973824

> <JCHEM_POLAR_SURFACE_AREA>
132.61

> <JCHEM_REFRACTIVITY>
80.89260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$