Mrv1572004191602162D          

 22 23  0  0  0  0            999 V2000
    4.8946    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    3.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -3.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -3.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990   -4.0009    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    0.4614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    1.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    1.5884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 10  2  0  0  0  0
 17 11  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
 19  4  1  0  0  0  0
 20 14  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  9  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008167

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCSP(=O)(OCC)OC1=CN(N=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18ClN2O3PS/c1-3-9-22-21(18,19-4-2)20-14-10-16-17(11-14)13-7-5-12(15)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3

> <INCHI_KEY>
QHGVXILFMXYDRS-UHFFFAOYSA-N

> <FORMULA>
C14H18ClN2O3PS

> <MOLECULAR_WEIGHT>
360.79

> <EXACT_MASS>
360.0464283

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
36.01759892155593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-chlorophenyl)-1H-pyrazol-4-yl ethyl (propylsulfanyl)phosphonate

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
4.192682363666666

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.6444486053054639

> <JCHEM_POLAR_SURFACE_AREA>
53.35000000000001

> <JCHEM_REFRACTIVITY>
91.56299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
boltage

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cadusafos

> <CAS>
95465-99-9

> <SYNONYMS>
Pyraclofos

$$$$