1290
  -OEChem-10051720293D

 26 26  0     1  0  0  0  0  0999 V2000
   -5.0657   -1.9177    0.6690 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882   -1.2013    0.3109 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.0808    1.5326    1.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -1.3870    1.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705   -2.0174   -0.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116    0.9401   -0.6994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740    1.7141   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553    0.8539   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4496    0.5502   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216    1.4031    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -0.3706   -1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558    1.2977    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230   -1.1671   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506    0.5010    0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344   -0.7313    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173    2.7760   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648    1.5922   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970    1.1307    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751    0.7371   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453    0.8348   -1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222   -0.7195   -1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    2.2552    0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076   -1.4646    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6469   -2.1242   -1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9486    0.8595    1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351   -2.2731    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3 10  2  0  0  0  0
  4 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04123

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][P@](O)(=O)CNC(=O)CC1=CC=C(I)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11INO3P/c10-8-3-1-7(2-4-8)5-9(12)11-6-15(13)14/h1-4,15H,5-6H2,(H,11,12)(H,13,14)

> <INCHI_KEY>
NJMHQBSYSLWOQF-UHFFFAOYSA-N

> <FORMULA>
C9H11INO3P

> <MOLECULAR_WEIGHT>
339.0668

> <EXACT_MASS>
338.952123155

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999991435228501

> <JCHEM_AVERAGE_POLARIZABILITY>
25.54251766757129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[2-(4-iodophenyl)acetamido]methyl}phosphinic acid

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.2827999999999995

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.124895351789094

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9331037474480413

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9626807927734964

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
66.17850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$