Mrv1652306031609012D          

 23 25  0  0  0  0            999 V2000
    5.9664    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.6961    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.1086    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 17 13  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012967

> <DATABASE_NAME>
chemdb

> <SMILES>
S=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15O3PS/c23-22(19-16-10-4-1-5-11-16,20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18/h1-15H

> <INCHI_KEY>
IKXFIBBKEARMLL-UHFFFAOYSA-N

> <FORMULA>
C18H15O3PS

> <MOLECULAR_WEIGHT>
342.35

> <EXACT_MASS>
342.047952515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
33.681492702903036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
O,O,O-triphenyl phosphorothioate

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
5.977523275666666

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
95.42250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O,O-triphenyl phosphorothioate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Phosphorothioic acid, O,O,O-triphenyl ester

> <CAS>
597-82-0

> <SYNONYMS>
O,O,O-triphenyl phosphorothioate

$$$$