870
  Mrv0541 02241213192D          

 30 33  0  0  0  0            999 V2000
   -4.1495    2.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7370    3.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    3.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    2.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    1.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7370    1.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    1.0030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140    0.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    1.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870    0.2885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620    0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771    0.9559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    1.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220   -0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4995    3.8608    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495    1.0030    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1510    1.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   -2.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220   -3.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   -2.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   -1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220   -1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   -1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07270

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(OC(NS(=O)(=O)C3=CC(Cl)=CC=C3Cl)=N2)C(=C1)C1=CC(N)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15Cl2N3O4S/c1-28-14-9-15(11-3-2-4-13(23)7-11)19-17(10-14)24-20(29-19)25-30(26,27)18-8-12(21)5-6-16(18)22/h2-10H,23H2,1H3,(H,24,25)

> <INCHI_KEY>
GAYYMURZGLJDCT-UHFFFAOYSA-N

> <FORMULA>
C20H15Cl2N3O4S

> <MOLECULAR_WEIGHT>
464.322

> <EXACT_MASS>
463.016032087

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7255623054021864

> <JCHEM_AVERAGE_POLARIZABILITY>
43.650071092466995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[7-(3-aminophenyl)-5-methoxy-1,3-benzoxazol-2-yl]-2,5-dichlorobenzene-1-sulfonamide

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
4.360498190666667

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.577315868537151

> <JCHEM_PKA_STRONGEST_BASIC>
3.6435354111959093

> <JCHEM_POLAR_SURFACE_AREA>
107.45

> <JCHEM_REFRACTIVITY>
114.93799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07270

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[7-(3-AMINOPHENYL)-5-METHOXY-1,3-BENZOXAZOL-2-YL]-2,5-DICHLOROBENZENESULFONAMIDE

$$$$