Mrv1652310201623172D          

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    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  8  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB12068

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(NS(=O)(=O)C2=C(F)C(F)=C(F)C(F)=C2F)C=C1NC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10F5N3O4S/c1-26-7-3-2-5(4-6(7)21-14(20)23)22-27(24,25)13-11(18)9(16)8(15)10(17)12(13)19/h2-4,22H,1H3,(H3,20,21,23)

> <INCHI_KEY>
FSXLOWIFSZNIMV-UHFFFAOYSA-N

> <FORMULA>
C14H10F5N3O4S

> <MOLECULAR_WEIGHT>
411.3

> <EXACT_MASS>
411.031217803

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.49771196360574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-methoxy-5-(2,3,4,5,6-pentafluorobenzenesulfonamido)phenyl]urea

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
1.9209143496666665

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.94522764103906

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.843588253000948

> <JCHEM_PKA_STRONGEST_BASIC>
-3.997144348685049

> <JCHEM_POLAR_SURFACE_AREA>
110.51999999999998

> <JCHEM_REFRACTIVITY>
83.9751

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-5-(2,3,4,5,6-pentafluorobenzenesulfonamido)phenylurea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12068

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
T-900607

> <SALTS>
T 900607 Sodium

$$$$