Mrv0541 02231219112D          

 16 16  0  0  0  0            999 V2000
    0.5738   -0.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443   -0.7902    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443    0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554   -0.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1409   -1.6147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -1.3742    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443    1.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    1.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701   -0.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738   -2.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2881   -0.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772   -2.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738    2.9271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001504

> <DATABASE_NAME>
bmdb

> <SMILES>
CCOP(=S)(OCC)OC1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16NO3PS/c1-3-12-15(16,13-4-2)14-10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3

> <INCHI_KEY>
XIZOTXGJXSTQDI-UHFFFAOYSA-N

> <FORMULA>
C10H16NO3PS

> <MOLECULAR_WEIGHT>
261.278

> <EXACT_MASS>
261.058850585

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.99507501437565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O-4-aminophenyl O,O-diethyl phosphorothioate

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.5462963336666666

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.8638276789341712

> <JCHEM_POLAR_SURFACE_AREA>
53.71

> <JCHEM_REFRACTIVITY>
70.06490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-4-aminophenyl O,O-diethyl phosphorothioate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001504

> <GENERIC_NAME>
Aminoparathion

> <SYNONYMS>
amino-parathion; AP

$$$$