Mrv1909 02082221192D          

 10 10  0  0  0  0            999 V2000
   -0.6733   -0.4124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -0.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732   -1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856    0.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16754

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB16754

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
TPMPA

> <SYNONYMS>
(1,2,5,6-tetrahydropyridine-4-yl)methylphosphinic acid; P-Methyl-P-(1,2,3,6-tetrahydro-4-pyridinyl)phosphinic acid; Phosphinic acid, P-methyl-P-(1,2,3,6-tetrahydro-4-pyridinyl)-

$$$$