46937138
  -OEChem-10051721173D

 39 39  0     0  0  0  0  0  0999 V2000
    0.6933   -3.3850    1.3507 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.6392    2.9641   -0.8812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746   -2.8601   -0.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0914   -2.8258    0.4481 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.7379   -1.8925   -1.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799   -0.5444   -0.2594 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7757   -0.4522   -2.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947    2.8645    0.7662 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046   -0.4930   -0.9020 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4642    1.2914    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532    2.3299   -0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536    0.2327   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696    3.4083   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8953   -0.8016    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255    2.1003    1.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    2.6843    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208    0.7784    0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253    0.7434    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671   -0.4106    1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6524   -1.9468   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760   -0.4807   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -1.6347    0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223   -1.6697    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265    1.7924    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6764    0.7943    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912    1.8224   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6483    2.8082   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0336    0.7213   -1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844   -0.2723   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641    4.1286   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278    3.9530    0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5996   -0.2980    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1172   -1.2545    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007    2.6004    1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258    1.9895    2.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231    2.8350    1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323    1.6723   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267   -0.3703    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081   -2.7256   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 16  2  0  0  0  0
  3 23  1  0  0  0  0
  3 39  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 34  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 20  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  2  0  0  0  0
 19 38  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  CHG  3   4  -1   6  -1   9   1
M  END
> <DATABASE_ID>
DB08273

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=C(C=C(CC(=O)NCCCCCC([O-])=O)C=C1I)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17IN2O6/c15-10-6-9(7-11(14(10)21)17(22)23)8-12(18)16-5-3-1-2-4-13(19)20/h6-7,21H,1-5,8H2,(H,16,18)(H,19,20)/p-1

> <INCHI_KEY>
LKGGMBQFWIIXJM-UHFFFAOYSA-M

> <FORMULA>
C14H16IN2O6

> <MOLECULAR_WEIGHT>
435.1911

> <EXACT_MASS>
435.005304674

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9485995899032482

> <JCHEM_AVERAGE_POLARIZABILITY>
35.80019107987782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetamido]hexanoate

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.485885483

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.732809012090042

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.429117941318377

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1495728896946513

> <JCHEM_POLAR_SURFACE_AREA>
132.6

> <JCHEM_REFRACTIVITY>
101.32649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$