31343
  -OEChem-10051722113D

 31 30  0     1  0  0  0  0  0999 V2000
   -3.3541    1.3754    0.1541 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363    3.1692    1.0201 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652    2.1732   -1.6964 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691   -0.9800   -0.5206 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614    0.8969    0.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384   -2.0481    0.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756   -1.5022   -0.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286   -0.8565   -1.9777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665   -0.5477    1.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330    0.5429    0.4342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6085    1.7344    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621   -0.3315   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074   -0.0249    0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254    0.0367   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233    1.5263   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428   -3.3692   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7570   -1.7949    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    0.3308    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766   -1.4004   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774    0.2005   -1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265   -0.5189    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -0.2637   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244    2.1143   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1901    1.7531   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305    1.8537    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8489   -3.8141   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233   -3.9666    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560   -3.3598   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -0.9546    1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160   -2.6711    1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252   -2.0282    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11379

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C8H14Cl3O5P/c1-4-5-6(12)16-7(8(9,10)11)17(13,14-2)15-3/h7H,4-5H2,1-3H3

> <INCHI_KEY>
BKAQXYNWONVOAX-UHFFFAOYSA-N

> <FORMULA>
C8H14Cl3O5P

> <MOLECULAR_WEIGHT>
327.52

> <EXACT_MASS>
325.9644436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
27.166567051938674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2,2-trichloro-1-(dimethoxyphosphoryl)ethyl butanoate

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.619983562333334

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.056193845083339

> <JCHEM_POLAR_SURFACE_AREA>
61.83000000000001

> <JCHEM_REFRACTIVITY>
65.97120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butonate

> <JCHEM_VEBER_RULE>
0

$$$$