44400012
  -OEChem-10051719113D

 24 23  0     1  0  0  0  0  0999 V2000
    0.3155    1.6963   -0.1168 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649   -1.4698   -0.2386 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.6826    0.0622    1.8028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    1.9173    0.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114    1.5590   -1.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -0.9612   -0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305    2.7412    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494   -1.5201   -1.7161 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7216   -2.6566    0.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6903   -0.6459   -0.0552 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0655   -0.0029    0.5073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4210   -0.3027    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804   -0.4167   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030   -1.2316    1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259    0.4813    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    0.5004   -1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938   -1.2659   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -0.8013    2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909   -1.5108    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3037   -0.7309   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0508    0.1294    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930    2.7877   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    2.3642   -2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306   -1.5442   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  CHG  2   8  -1  10   1
M  END
> <DATABASE_ID>
DB00282

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCC(O)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)

> <INCHI_KEY>
WRUUGTRCQOWXEG-UHFFFAOYSA-N

> <FORMULA>
C3H11NO7P2

> <MOLECULAR_WEIGHT>
235.0695

> <EXACT_MASS>
235.001074735

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5654587913742546

> <JCHEM_AVERAGE_POLARIZABILITY>
17.338067565013077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-4.536482727267307

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.4320105727980836

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6686214006842393

> <JCHEM_PKA_STRONGEST_BASIC>
9.855403863984707

> <JCHEM_POLAR_SURFACE_AREA>
161.31

> <JCHEM_REFRACTIVITY>
42.6188

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$