447534
  -OEChem-10051720193D

 27 27  0     0  0  0  0  0  0999 V2000
    3.6311    0.1567    0.1649 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398    0.9734   -1.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107   -1.1257    0.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8295   -1.6602   -0.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854    0.9577    1.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588    0.5317    0.0058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844    0.0080   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609   -0.1787   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    0.3569   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6476    1.2929   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403   -1.1026   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666    1.4673   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593   -0.9282   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216   -0.3035    1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477   -0.4456    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1095    0.6614   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871   -1.0719   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947    2.1660   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -2.1086   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    2.4743   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669   -1.8330   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796    1.4956    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9266   -1.1622    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4020   -0.4389    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1520    0.5938    1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920    1.4522   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5758   -1.0003    0.1362 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  5  2  0  0  0  0
  1 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03628

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=CC=C(NC(=O)P(O)(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12NO4P/c1-2-7-3-5-8(6-4-7)10-9(11)15(12,13)14/h3-6H,2H2,1H3,(H,10,11)(H2,12,13,14)

> <INCHI_KEY>
KGNSYMGWPCEFDZ-UHFFFAOYSA-N

> <FORMULA>
C9H12NO4P

> <MOLECULAR_WEIGHT>
229.1696

> <EXACT_MASS>
229.050394389

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9848988049455354

> <JCHEM_AVERAGE_POLARIZABILITY>
21.518007629964174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(4-ethylphenyl)carbamoyl]phosphonic acid

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
1.577301197333333

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.486867833057581

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.34421870395252285

> <JCHEM_PKA_STRONGEST_BASIC>
-7.133216926549772

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
56.992599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$