Mrv1909 02072021232D          

 24 25  0  0  0  0            999 V2000
    0.3572   -1.0312    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697   -1.7457    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0552   -0.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0716   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287    2.9370    0.0000 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
  7  2  1  1  0  0  0
  5 22  2  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <DATABASE_ID>
DB08545

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(C(C)=O)C1=CC=C(CP([O-])(=O)O[C@@H](C)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20NO4P/c1-13(16-6-4-3-5-7-16)22-23(20,21)12-15-8-10-17(11-9-15)18-14(2)19/h3-11,13H,12H2,1-2H3,(H,18,19)(H,20,21)/p-1/t13-/m0/s1

> <INCHI_KEY>
YPTMOJMDCPUCJT-ZDUSSCGKSA-M

> <FORMULA>
C17H19NO4P

> <MOLECULAR_WEIGHT>
332.3108

> <EXACT_MASS>
332.105169613

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999923500937525

> <JCHEM_AVERAGE_POLARIZABILITY>
33.43663075199552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-1-phenylethyl [(4-acetamidophenyl)methyl]phosphonate

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.559072894

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.360296679239639

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8861288810642596

> <JCHEM_PKA_STRONGEST_BASIC>
-4.386007341004984

> <JCHEM_POLAR_SURFACE_AREA>
78.46000000000001

> <JCHEM_REFRACTIVITY>
89.16940000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Ogen

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08545

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S)-1-Phenylethyl (4-acetamidobenzyl)phosphonate

$$$$