11455973
  -OEChem-10061700043D

 53 53  0     1  0  0  0  0  0999 V2000
    1.0072    5.9116   -0.3555 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -1.8693    2.5450 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9586   -0.5533    0.2254 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910   -0.6557    1.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583    1.4815   -2.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350   -0.8988   -0.8847 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1177    1.4921 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5212    0.7089    2.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113   -2.3093    2.8169 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -1.5372    3.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238   -3.0449   -2.6436 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7460   -2.7069   -1.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5053    0.9078    0.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815   -0.2399   -0.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1302   -1.5872    1.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970    1.8075    0.2748 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2718   -0.6502   -2.1533 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011    1.1129    1.6286 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6901   -2.4193   -1.6194 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3031    0.7444   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8718    1.5622    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407    3.1442    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158    0.0342   -1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811    0.4062    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9478    0.5940    1.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067   -1.0142   -1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595    4.1159   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719   -0.6422   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848   -1.3523   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095    0.3594   -2.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258   -0.4896   -2.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6147    0.0338   -1.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134   -3.0722    1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906    1.2019   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472    2.4910    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360    3.4688    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768    3.1857    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945    0.9853    2.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    0.4471    2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909   -1.5529   -2.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3033    3.8472   -1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7876    4.2150   -0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1865   -0.8903    0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951   -1.5433   -1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837    0.1895   -3.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -1.4793   -3.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349    1.0044   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405    0.1564   -2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168   -2.7305    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715   -4.0143    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948   -3.2010    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9793    1.3077    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1269   -0.0621   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  2 33  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 25  1  0  0  0  0
  5 30  2  0  0  0  0
  6 32  1  0  0  0  0
  7 18  1  0  0  0  0
  8 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 19  2  0  0  0  0
 13 52  1  0  0  0  0
 14 53  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 44  1  0  0  0  0
 18 24  1  0  0  0  0
 19 29  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 27  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 26  1  0  0  0  0
 23 30  1  0  0  0  0
 24 28  2  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 29  2  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 29  1  0  0  0  0
 28 43  1  0  0  0  0
 31 32  1  0  0  0  0
 31 45  1  0  0  0  0
 31 46  1  0  0  0  0
 32 47  1  0  0  0  0
 32 48  1  0  0  0  0
 33 49  1  0  0  0  0
 33 50  1  0  0  0  0
 33 51  1  0  0  0  0
M  CHG  4   7  -1  11  -1  18   1  19   1
M  END
> <DATABASE_ID>
DB05968

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CS(=O)(=O)OCCN(CCBr)C1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)C(=O)NCCOP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20BrN4O12PS/c1-33(28,29)31-7-5-17(4-2-15)13-11(14(20)16-3-6-30-32(25,26)27)8-10(18(21)22)9-12(13)19(23)24/h8-9H,2-7H2,1H3,(H,16,20)(H2,25,26,27)

> <INCHI_KEY>
GZSOKPMDWVRVMG-UHFFFAOYSA-N

> <FORMULA>
C14H20BrN4O12PS

> <MOLECULAR_WEIGHT>
579.27

> <EXACT_MASS>
577.971943

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
46.97815495710055

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({2-[(2-bromoethyl)[2-(methanesulfonyloxy)ethyl]amino]-3,5-dinitrophenyl}formamido)ethoxy]phosphonic acid

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.31795368700000054

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.5588047590974154

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5351189008877073

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3296030755963302

> <JCHEM_POLAR_SURFACE_AREA>
228.74999999999997

> <JCHEM_REFRACTIVITY>
115.63949999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(2-bromoethyl)[2-(methanesulfonyloxy)ethyl]amino]-3,5-dinitrophenyl}formamido)ethoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$