1629
  -OEChem-10051720343D

 22 22  0     0  0  0  0  0  0999 V2000
   -2.3662    0.1382    0.2109 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6878   -0.1205   -0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859    1.6803    0.6535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930   -0.8409    1.2957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9736   -2.5550   -0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -2.2835    0.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016   -0.0659    0.4257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680    0.1988   -1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716    0.5771   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773   -0.3665   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464    1.9153   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978    2.2641    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    1.2450    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598   -1.7866   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3795    0.9441   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378   -0.7388   -1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259    2.6961   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111    3.3008    0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7170    1.4642    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5521   -0.2207   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180    1.9274    1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7575   -3.5119   -0.2490 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  2  0  0  0  0
  1  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  6 14  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04406

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=NC=CC=C1CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8NO5P/c9-7(10)6-5(2-1-3-8-6)4-14(11,12)13/h1-3H,4H2,(H,9,10)(H2,11,12,13)

> <INCHI_KEY>
ROSWJUKEABEPFJ-UHFFFAOYSA-N

> <FORMULA>
C7H8NO5P

> <MOLECULAR_WEIGHT>
217.1159

> <EXACT_MASS>
217.014008883

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0954547669098367

> <JCHEM_AVERAGE_POLARIZABILITY>
17.69493027491833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(phosphonomethyl)pyridine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-2.335166296025058

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8187807857231966

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7997994689731246

> <JCHEM_PKA_STRONGEST_BASIC>
5.43307792256285

> <JCHEM_POLAR_SURFACE_AREA>
107.72

> <JCHEM_REFRACTIVITY>
46.6417

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$