3713
  -OEChem-10051720103D

 31 32  0     0  0  0  0  0  0999 V2000
   -4.8807    0.3205   -0.2743 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279    0.0412   -0.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171    1.5033    0.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2876   -0.9785    0.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7640    0.5915   -1.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -1.8753   -0.4277 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -0.7644    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678   -0.9404    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476    0.0767    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372   -0.4534   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843   -0.5364   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185   -2.1290   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284   -0.2238    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765    1.4642    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531    0.1716   -0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5388    2.1854    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6584    1.5469   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017    0.0402    1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012   -1.6729    1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   -1.2719   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    0.4330   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180   -3.1326   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610   -1.1127    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161    0.6285    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337   -2.5698   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122    1.9779    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253   -0.3245   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    3.2559    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5506    2.1264   -0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6557    1.8935    1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2241   -1.0968    0.8652 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  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03171

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OP(O)(=O)OCCCC1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H14NO4P/c13-17(14,15)16-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12H,3-4,7H2,(H2,13,14,15)

> <INCHI_KEY>
NKEZSFZOUIIZFL-UHFFFAOYSA-N

> <FORMULA>
C11H14NO4P

> <MOLECULAR_WEIGHT>
255.2069

> <EXACT_MASS>
255.066044453

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7521332050000824

> <JCHEM_AVERAGE_POLARIZABILITY>
24.676267154722808

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(1H-indol-3-yl)propoxy]phosphonic acid

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.9143218803333328

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.818939031877026

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7957153725313681

> <JCHEM_POLAR_SURFACE_AREA>
82.55000000000001

> <JCHEM_REFRACTIVITY>
64.1893

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$