4BR
  Mrv0541 02241213122D          

 14 14  0  0  0  0            999 V2000
   -0.1455   -1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600   -1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -1.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979   -1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124   -1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268   -1.1971    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.1413   -1.6096    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4268   -0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268   -1.9256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 14  1  1  0  0  0
M  CHG  1  11  -1
M  END
> <DATABASE_ID>
DB07103

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][P@]([O-])(=O)CCOC1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13O3P/c1-8-2-4-9(5-3-8)12-6-7-13(10)11/h2-5,13H,6-7H2,1H3,(H,10,11)/p-1

> <INCHI_KEY>
SATOOOGJLDLPLZ-UHFFFAOYSA-M

> <FORMULA>
C9H12O3P

> <MOLECULAR_WEIGHT>
199.1635

> <EXACT_MASS>
199.052405762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999842777764171

> <JCHEM_AVERAGE_POLARIZABILITY>
19.619913113453936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(4-methylphenoxy)ethyl]phosphinate

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.1510000000000007

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.196520810025302

> <JCHEM_PKA_STRONGEST_BASIC>
-4.835368526699772

> <JCHEM_POLAR_SURFACE_AREA>
49.36

> <JCHEM_REFRACTIVITY>
49.9283

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07103

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-METHYLPHENOXY)ETHYLPHOSPHINATE

$$$$