Mrv1652306031609242D          

 32 34  0  0  0  0            999 V2000
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    2.3645    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  1  2  0  0  0  0
 13  2  1  0  0  0  0
 14  3  2  0  0  0  0
 14  4  1  0  0  0  0
 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 19  2  0  0  0  0
 23 19  2  0  0  0  0
 24 20  2  0  0  0  0
 25 20  2  0  0  0  0
 26 21  2  0  0  0  0
 27 21  2  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 18  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045542

> <DATABASE_NAME>
chemdb

> <SMILES>
O=N(=O)C1=CC=C(OP(=S)(OC2=CC=C(C=C2)N(=O)=O)OC2=CC=C(C=C2)N(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H12N3O9PS/c22-19(23)13-1-7-16(8-2-13)28-31(32,29-17-9-3-14(4-10-17)20(24)25)30-18-11-5-15(6-12-18)21(26)27/h1-12H

> <INCHI_KEY>
DMRUHNJUTAJPSU-UHFFFAOYSA-N

> <FORMULA>
C18H12N3O9PS

> <MOLECULAR_WEIGHT>
477.34

> <EXACT_MASS>
477.00318715

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
41.157942074616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
O,O,O-tris(4-nitrophenyl) phosphorothioate

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
5.797475843666666

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
165.14999999999995

> <JCHEM_REFRACTIVITY>
117.39659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O,O-tris(4-nitrophenyl) phosphorothioate

> <JCHEM_VEBER_RULE>
0

> <NAME>
O,O,O-tris(4-nitrophenyl) thiophosphate

> <CAS>
64131-85-7

$$$$