5287756
  -OEChem-01132009143D

 41 41  0     0  0  0  0  0  0999 V2000
    2.9354    3.1294    3.6852 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8078    4.0245   -3.1089 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094   -0.8790    1.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347   -2.4223   -0.7383 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3620   -0.2474   -0.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043   -4.5077   -0.1857 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8976   -3.3263    0.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520    1.8900   -0.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2593    2.5143   -0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    1.2655   -0.0306 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564   -1.2831   -0.5281 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6693   -3.4108    0.0344 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7399   -0.6452   -0.5547 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825    0.0834   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824    1.7414    1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456    2.0043   -1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637   -1.1613   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3155    0.1761    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706   -0.9759    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103   -2.2207    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775   -2.3135   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836    2.4783    2.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570    3.0445   -1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948   -0.8403    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1696   -0.4704   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4746    0.9954   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9303    1.3568   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.9028    1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9255    2.4034    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.4909   -1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525    1.3209   -2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430    1.1444    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305   -3.2840   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    1.8342    2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615    3.3571    1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    3.7979   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599    2.6008   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330   -0.6036   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6297   -0.8498   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5415   -1.0146    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6341    0.5179   -0.3132 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 38  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
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 23  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  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
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 27 41  1  0  0  0  0
M  CHG  4   4  -1   6  -1  11   1  12   1
M  END
> <DATABASE_ID>
DB04138

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$