5459861
  -OEChem-02212011543D

 27 26  0     1  0  0  0  0  0999 V2000
    1.1429    1.6165    0.0117 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2754    1.0253   -0.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345    0.3384    0.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -1.0360   -1.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6183   -0.9515    0.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    1.9514   -1.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310    2.7834    0.9505 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631   -3.0783   -0.1367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487    0.0249   -0.2273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1875    0.5296    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541   -0.5223    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063   -0.8256   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778   -1.8560    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894    0.8153   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022   -0.2848    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    1.3320    1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7463    0.2336    1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533   -1.3940    1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251   -1.2178   -0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560   -0.5639   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526   -1.4479    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440   -2.0755    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085   -1.3492   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9925   -0.1748   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    2.4580   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556   -3.4757   -0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358   -3.7725    0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  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 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03484

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m0/s1

> <INCHI_KEY>
JZNWSCPGTDBMEW-YFKPBYRVSA-N

> <FORMULA>
C5H14NO6P

> <MOLECULAR_WEIGHT>
215.1415

> <EXACT_MASS>
215.055873697

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0009924557390649385

> <JCHEM_AVERAGE_POLARIZABILITY>
18.88344154974524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2S)-2,3-dihydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
-2.31

> <JCHEM_LOGP>
-3.3911924765119976

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.641343579378523

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690882900003907

> <JCHEM_PKA_STRONGEST_BASIC>
9.999830157645516

> <JCHEM_POLAR_SURFACE_AREA>
122.24000000000002

> <JCHEM_REFRACTIVITY>
43.8211

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-bromopropane-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$