772
  Mrv0541 02231214592D          

 19 18  0  0  1  0            999 V2000
    3.7935    1.3481    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.2210    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9356    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.9356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00772

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3

> <INCHI_KEY>
JXSJBGJIGXNWCI-UHFFFAOYSA-N

> <FORMULA>
C10H19O6PS2

> <MOLECULAR_WEIGHT>
330.358

> <EXACT_MASS>
330.036066232

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.460860703066102e-13

> <JCHEM_AVERAGE_POLARIZABILITY>
31.65672482536084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-diethyl 2-{[dimethoxy(sulfanylidene)-lambda5-phosphanyl]sulfanyl}butanedioate

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
1.8572832056666668

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.821451036028483

> <JCHEM_POLAR_SURFACE_AREA>
71.06

> <JCHEM_REFRACTIVITY>
78.1823

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00772

> <SECONDARY_ACCESSION_NUMBERS>
APRD01081

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Malathion

> <SYNONYMS>
[(dimethoxyphosphinothioyl)thio]butanedioic acid diethyl ester; Carbophos; diethyl (dimethoxyphosphinothioylthio)succinate; Karbofos; Malathion; Maldison; Mercaptothion; O,O-dimethyl S-(1,2-bis(ethoxycarbonyl)ethyl); O,O-dimethyl S-(1,2-dicarbethoxyethyl) dithiophosphate; O,O-dimethyl S-(1,2-dicarbethoxyethyl)phosphorodithioate; O,O-dimethyl S-1,2-di(ethoxycarbamyl)ethyl; O,O-dimethyldithiophosphate diethylmercaptosuccinate

> <PRODUCTS>
Malathion; Malathion lotion, 0.5%; Ovide

> <INTERNATIONAL_BRANDS>
Derbac-M; Noury; Prioderm

$$$$