Mrv1909 03042003402D          

 24 25  0  0  0  0            999 V2000
    1.7441    0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441   -0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247    0.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    0.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476   -0.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353   -0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318    0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671    0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511   -0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582   -1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902    0.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839    0.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8732   -0.6690    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778    0.5627    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591    1.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938    0.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6159   -0.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502    0.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901    0.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396    1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033   -0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8494    1.2849    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8839    0.0291    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11419

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(Cl)C(=O)OC2=C1C=CC(OP(=O)(OCCCl)OCCCl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H14Cl3O6P/c1-9-11-3-2-10(8-12(11)22-14(18)13(9)17)23-24(19,20-6-4-15)21-7-5-16/h2-3,8H,4-7H2,1H3

> <INCHI_KEY>
KULDXINYXFTXMO-UHFFFAOYSA-N

> <FORMULA>
C14H14Cl3O6P

> <MOLECULAR_WEIGHT>
415.58

> <EXACT_MASS>
413.9593583

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.10344835481078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-chloro-4-methyl-2-oxo-2H-chromen-7-yl bis(2-chloroethyl) phosphate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.8710105363333343

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.331265478001987

> <JCHEM_POLAR_SURFACE_AREA>
71.06

> <JCHEM_REFRACTIVITY>
91.12689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4'-dihydroxy-10,10'-dioxo-5,5'-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9H,9'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11419

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Haloxon

> <SYNONYMS>
Haloxon; Haloxona; Haloxone; Haloxonum

$$$$