5287517
  -OEChem-10051720563D

 25 25  0     1  0  0  0  0  0999 V2000
    3.2548   -0.7138   -0.0676 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.6957    0.7177    0.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501   -1.0934   -1.4524 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7340   -0.8963    0.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    1.0605    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757    1.4069   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760    0.3805    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817   -0.3132   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705   -0.7561    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842    1.1702   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734   -1.1030    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872    0.8234   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5748   -0.6832   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582    1.6049   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494    1.3497    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    1.1142   -1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307    2.4860    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495   -1.2844    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231   -1.3751    1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690    2.0780   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262   -1.9899    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1321    1.4509   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8002   -0.3688   -1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7213   -1.7679   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2895   -0.2068    0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <DATABASE_ID>
DB07103

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$