SN2
  Mrv0541 02231216472D          

 22 22  0  0  0  0            999 V2000
    0.5215   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930    0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930    1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    2.8205    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6649    0.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930    2.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074    2.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504   -0.8920    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5215    2.4080    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9504   -0.0670    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5215   -0.8920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219    1.1705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504   -2.5420    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074   -2.5420    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 22  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  2  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  CHG  4  12  -1  16  -1  17   1  18   1
M  END
> <DATABASE_ID>
DB03228

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB03228

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02926

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[Bis-2(Chloro-Ethyl)-Amino]-2,4-Dintro-Benzamide

$$$$