Mrv1572004191601212D          

 22 23  0  0  0  0            999 V2000
    0.3020    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.7934    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -0.7954    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.5691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.3316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.0809    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6336    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  2  0  0  0  0
 18 10  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004418

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=N)NP(=S)(OC1=CC=C(Cl)C=C1)OC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H13Cl2N2O2PS/c1-10(17)18-21(22,19-13-6-2-11(15)3-7-13)20-14-8-4-12(16)5-9-14/h2-9H,1H3,(H2,17,18,22)

> <INCHI_KEY>
XIBXUAZIZXDFTG-UHFFFAOYSA-N

> <FORMULA>
C14H13Cl2N2O2PS

> <MOLECULAR_WEIGHT>
375.2

> <EXACT_MASS>
373.9812412

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
34.624467488147296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[bis(4-chlorophenoxy)(sulfanylidene)-λ⁵-phosphanyl]ethanimidamide

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.3427759854791885

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.261373225851215

> <JCHEM_PKA_STRONGEST_BASIC>
5.524186028920811

> <JCHEM_POLAR_SURFACE_AREA>
54.34

> <JCHEM_REFRACTIVITY>
104.34550000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gophacide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phosacetim

> <CAS>
4104-14-7

$$$$