5520
  -OEChem-02082216193D

 22 22  0     1  0  0  0  0  0999 V2000
    1.7397   -0.0161    0.1734 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.3457    1.2549    0.7791 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4152   -1.3416    0.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8318    0.0133    0.2947 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1682    1.2088   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203    1.2681    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050   -0.0555    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650   -1.2749   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   -1.2127   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621    0.1557   -1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346    2.0891    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393    1.1068   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913    1.6132    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881    2.0157   -0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8225   -0.0155    0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310    0.1067    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -1.5195   -1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463   -2.0307    0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309   -2.1507   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421    0.1995   -1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557   -0.7033   -2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    1.0741   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <DATABASE_ID>
DB16754

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CP(O)(=O)C1=CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12NO2P/c1-10(8,9)6-2-4-7-5-3-6/h2,7H,3-5H2,1H3,(H,8,9)

> <INCHI_KEY>
MFUKVPOVVKKLRQ-UHFFFAOYSA-N

> <FORMULA>
C6H12NO2P

> <MOLECULAR_WEIGHT>
161.141

> <EXACT_MASS>
161.060565628

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9996173234555452

> <JCHEM_AVERAGE_POLARIZABILITY>
15.350785896068903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl(1,2,3,6-tetrahydropyridin-4-yl)phosphinic acid

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-2.5108638565719

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5317205763013493

> <JCHEM_PKA_STRONGEST_BASIC>
9.876757190420172

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
42.389300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tpmpa

> <JCHEM_VEBER_RULE>
0

$$$$