Mrv1909 01132014142D          

 28 28  0  0  0  0            999 V2000
    2.8579   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    0.9817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  2  0  0  0  0
  4 11  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 12  2  0  0  0  0
  8 26  2  0  0  0  0
  9 27  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  CHG  4   4  -1   6  -1  11   1  12   1
M  END
> <DATABASE_ID>
DB04138

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(CC(=O)C=O)C(=O)C1=CC(N(CCBr)CCBr)=C(C=C1[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H14Br2N4O7/c15-1-3-18(4-2-16)12-5-10(14(23)17-7-9(22)8-21)11(19(24)25)6-13(12)20(26)27/h5-6,8H,1-4,7H2,(H,17,23)

> <INCHI_KEY>
LECLJMCDJUEAKI-UHFFFAOYSA-N

> <FORMULA>
C14H14Br2N4O7

> <MOLECULAR_WEIGHT>
510.092

> <EXACT_MASS>
507.922924116

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.15588751414152e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
38.904270808517985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[bis(2-bromoethyl)amino]-N-(2,3-dioxopropyl)-2,4-dinitrobenzamide

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.6328241336666673

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.415929154679555

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.38135722833661

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9985049388018354

> <JCHEM_POLAR_SURFACE_AREA>
152.75999999999996

> <JCHEM_REFRACTIVITY>
102.2483

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-5-({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-7-methyl-6-oxo-3H-9lambda5-purin-9-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04138

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00668

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[Bis(2-bromoethyl)amino]-N-(2,3-dioxopropyl)-2,4-dinitrobenzamide

> <SYNONYMS>
2,4-Dinitro,5-[bis(2-bromoethyl)amino]-N-(2',3'-dioxopropyl)benzamide

$$$$