Mrv0541 04251301052D          

 28 28  0  0  0  0            999 V2000
    1.1461    0.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -0.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    0.1825    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2828    1.0075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422    1.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    1.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    1.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262    2.2450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407    1.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    1.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973    3.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    3.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    3.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078    1.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -1.0550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   -1.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442   -2.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291   -2.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496   -2.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345   -3.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550   -3.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192   -2.3246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657   -2.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358   -1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204   -1.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943    0.0000    0.0000 Na  0  3  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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 15  1  0  0  0  0
  4 16  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  CHG  2   3  -1  28   1
M  END
> <DATABASE_ID>
T3D3911

> <DATABASE_NAME>
t3db

> <SMILES>
[Na+].CCCOC1=NN(C(=O)[N-]S(=O)(=O)C2=C(C=CC=C2)C(=O)OC)C(=O)N1C

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N4O7S.Na/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3;/h5-8H,4,9H2,1-3H3,(H,17,21);/q;+1/p-1

> <INCHI_KEY>
JRQGDDUXDKCWRF-UHFFFAOYSA-M

> <FORMULA>
C15H17N4NaO7S

> <MOLECULAR_WEIGHT>
420.373

> <EXACT_MASS>
420.071564283

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
37.352052514971696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium [2-(methoxycarbonyl)benzenesulfonyl](4-methyl-5-oxo-3-propoxy-4,5-dihydro-1H-1,2,4-triazole-1-carbonyl)azanide

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
2.024218756666666

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.390435375744608

> <JCHEM_PKA_STRONGEST_BASIC>
-5.129442475165999

> <JCHEM_POLAR_SURFACE_AREA>
131.88

> <JCHEM_REFRACTIVITY>
92.0112

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium [2-(methoxycarbonyl)benzenesulfonyl](4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)azanide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3911

> <NAME>
Propoxycarbazone-sodium

> <CAS>
181274-15-7

> <SYNONYMS>
Methyl 2-[[[(4,5-dihydro-4-methyl-5-oxo-3-propoxy-1H-1,2,4-triazol-1-yl)carbonyl]amino]sulfonyl]benzoate sodium salt; Olympus; Procarbazone sodium; Procarbazone-sodium; Sodium N-{[2-(methoxycarbonyl)phenyl]sulfonyl}-4-methyl-5-oxo-3-propoxy-4,5-dihydro-1H-1,2,4-triazole-1-carboximidate; Sodium {[2-(methoxycarbonyl)phenyl]sulfonyl}[(4-methyl-5-oxo-3-propoxy-4,5-dihydro-1H-1,2,4-triazol-1-yl)carbonyl]azanide

> <TYPES>
Organic Compound; Pesticide; Ether; Amide; Ester; Herbicide; Synthetic Compound

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