9299
  -OEChem-10051722343D

 31 31  0     1  0  0  0  0  0999 V2000
   -2.1866    2.8140   -0.6946 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9468   -1.7854   -0.2053 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6197    0.1248    2.6433 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5506    0.5133    0.7231 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.1269    1.1395    0.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    1.7666    0.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242   -0.7045   -0.3523 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -1.4702   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522   -0.6436   -0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469   -2.7663   -0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666    0.4771    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161    1.1366   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -0.8765    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.3357   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178    0.4363   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095   -1.5768    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645   -0.9205   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906   -1.7479    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557   -0.5169   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666   -1.2464   -0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2345   -0.2878   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152    0.2213   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911   -3.3638   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -3.3754   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267   -2.5722   -2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486   -1.4388    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    1.5671   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    2.9874   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203    2.9374   -1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3195    0.9471   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3321   -2.6335    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11768

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COP(=S)(NC(C)C)OC1=CC=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H14Cl2NO2PS/c1-7(2)13-16(17,14-3)15-10-5-4-8(11)6-9(10)12/h4-7H,1-3H3,(H,13,17)

> <INCHI_KEY>
PJFGPJQBWSEWKX-UHFFFAOYSA-N

> <FORMULA>
C10H14Cl2NO2PS

> <MOLECULAR_WEIGHT>
314.16

> <EXACT_MASS>
312.9859923

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
29.093057898657833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2,4-dichlorophenoxy)(methoxy)sulfanylidene-lambda5-phosphanyl](propan-2-yl)amine

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
3.913918106333333

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.853910184164757

> <JCHEM_POLAR_SURFACE_AREA>
30.49

> <JCHEM_REFRACTIVITY>
76.5941

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2,4-dichlorophenoxy(methoxy)sulfanylidene-lambda5-phosphanyl](isopropyl)amine

> <JCHEM_VEBER_RULE>
1

$$$$