Mrv0541 09271209272D          
 
 23 23  0  0  0  0            999 V2000
    8.4150  -10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4150  -11.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1295  -11.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8440  -11.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8440  -10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1295   -9.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1295   -9.1575    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1295   -8.3325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9545   -9.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3045   -9.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5694  -11.6390    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4446  -11.2290    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.5693  -12.4574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7006  -11.6325    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.9961  -11.2257    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7005  -12.4574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1295  -12.4574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4051  -12.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8340  -12.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4051  -13.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8340  -13.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7006  -14.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5384  -14.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  CHG  4  11   1  12  -1  14   1  15  -1
M  END
> <DATABASE_ID>
CHEM003482

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCN(CCC)C1=C(C=C(C=C1[N+]([O-])=O)S(N)(=O)=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)

> <INCHI_KEY>
UNAHYJYOSSSJHH-UHFFFAOYSA-N

> <FORMULA>
C12H18N4O6S

> <MOLECULAR_WEIGHT>
346.36

> <EXACT_MASS>
346.094705018

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
32.44213158008132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(dipropylamino)-3,5-dinitrobenzene-1-sulfonamide

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.3259495223333326

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.904348884571858

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5541265679252696

> <JCHEM_POLAR_SURFACE_AREA>
155.04

> <JCHEM_REFRACTIVITY>
85.8391

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oryzalin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4522

> <NAME>
Oryzalin

> <CAS>
19044-88-3

> <SYNONYMS>
4-(dipropylamino)-3,5-dinitrobenzene-1-sulfonamide; 4-(Dipropylamino)-3,5-dinitrobenzenesulfonamide

> <TYPES>
Organic Compound; Pesticide; Amine; Amide; Pollutant; Herbicide; Synthetic Compound

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