Mrv0541 09271209462D          
 
 27 28  0  0  0  0            999 V2000
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   17.5928  -12.5610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3071  -12.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0254  -12.5682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0297  -11.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3154  -11.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7436  -11.7334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575  -11.3253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1499  -12.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3211  -12.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1683  -11.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8826  -11.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7400  -11.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1641  -12.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2989  -13.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7395  -10.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4498  -10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0291  -10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3113  -10.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6394  -10.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8785  -10.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1  2  2  0  0  0  0
 11 15  2  0  0  0  0
 21  7  1  0  0  0  0
  3 16  1  0  0  0  0
  7  8  1  0  0  0  0
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  2  3  1  0  0  0  0
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  7  9  2  0  0  0  0
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  3  4  2  0  0  0  0
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  4  5  1  0  0  0  0
  8 11  1  0  0  0  0
  5  6  2  0  0  0  0
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 12  1  1  0  0  0  0
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  6  1  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03656

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)N(C)C1=NC(C)=NC(OC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)

> <INCHI_KEY>
VLCQZHSMCYCDJL-UHFFFAOYSA-N

> <FORMULA>
C15H17N5O6S

> <MOLECULAR_WEIGHT>
395.39

> <EXACT_MASS>
395.089953991

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997407110546848

> <JCHEM_AVERAGE_POLARIZABILITY>
37.32767685047294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)carbamoyl]amino}sulfonyl)benzoate

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.9539944649999996

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4139181327811325

> <JCHEM_PKA_STRONGEST_BASIC>
-0.02691034840637896

> <JCHEM_POLAR_SURFACE_AREA>
140.68

> <JCHEM_REFRACTIVITY>
95.49799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03656

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00085

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tribenuron Methyl

> <SYNONYMS>
Sulfmethmeton-methyl; Tribenuron methyl ester; Tribenuron-methyl

$$$$