4354
  -OEChem-10051719523D

 21 20  0     0  0  0  0  0  0999 V2000
   -2.7143   -1.7351    1.0613 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4134    0.2784    0.2238 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141    0.0918   -0.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288   -0.5713   -0.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -0.6382    1.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399    1.7012    0.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    1.6125   -0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   -0.5415   -0.1645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805   -1.1670   -1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4382   -1.2283   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102    0.8306   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699    1.3667    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9926   -0.5722   -2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -2.1690   -1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833   -1.7229   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -1.7948    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0628    0.9314    0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983    1.1607    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563    2.4518    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3034   -0.5564   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822   -0.6239    2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02257

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)N(Br)CCOP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9BrNO5P/c1-4(7)6(5)2-3-11-12(8,9)10/h2-3H2,1H3,(H2,8,9,10)

> <INCHI_KEY>
DPNUMPJWOVYEOX-UHFFFAOYSA-N

> <FORMULA>
C4H9BrNO5P

> <MOLECULAR_WEIGHT>
261.996

> <EXACT_MASS>
260.940171562

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.859741954653733

> <JCHEM_AVERAGE_POLARIZABILITY>
18.248476780523525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(N-bromoacetamido)ethoxy]phosphonic acid

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-0.7080129349999998

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.513578552216842

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4890366285011118

> <JCHEM_PKA_STRONGEST_BASIC>
-4.59139478520821

> <JCHEM_POLAR_SURFACE_AREA>
87.07

> <JCHEM_REFRACTIVITY>
44.463

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$