Mrv0541 09271209322D          
 
 28 29  0  0  0  0            999 V2000
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   17.5509  -12.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2584  -12.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9741  -12.5072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9782  -11.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2666  -11.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5686  -10.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5686  -11.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2841  -11.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2841  -10.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9994  -10.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9917  -11.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7078  -11.6796    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.4232  -11.2730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4268  -10.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7149  -10.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1162  -12.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2790  -12.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1273  -11.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8432  -11.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6902  -11.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1232  -12.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1315  -10.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8473  -10.4393    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8473   -9.6076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.4023  -11.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2532  -13.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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  3  4  2  0  0  0  0
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  7  8  2  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3912

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=NC(NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F)=NC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24)

> <INCHI_KEY>
LTUNNEGNEKBSEH-UHFFFAOYSA-N

> <FORMULA>
C15H16F3N5O4S

> <MOLECULAR_WEIGHT>
419.379

> <EXACT_MASS>
419.08750933

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
37.34619307519797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-[2-(3,3,3-trifluoropropyl)benzenesulfonyl]urea

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
3.4942948110000014

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.071329020314298

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5062188996958774

> <JCHEM_PKA_STRONGEST_BASIC>
0.300680277404605

> <JCHEM_POLAR_SURFACE_AREA>
123.17000000000002

> <JCHEM_REFRACTIVITY>
95.3833

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prosulfuron

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3912

> <NAME>
Prosulfuron

> <CAS>
94125-34-5

> <SYNONYMS>
1-(4-Methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenylsulfonyl]urea; N-[(4-Methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]-2-(3,3,3-trifluoropropyl)benzenesulfonamide; N-[[(4-Methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]-2-(3,3,3-trifluoropropyl)benzenesulfonamide

> <TYPES>
Organic Compound; Amine; Organofluoride; Ether; Amide; Herbicide; Industrial/Workplace Toxin; Synthetic Compound

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