A84
  Mrv0541 02241213212D          

 30 32  0  0  0  0            999 V2000
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   -2.3846   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -0.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2411   -0.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411   -0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556    0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556    1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    1.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701    1.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733    0.3454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878   -0.0671    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753   -0.7815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003    0.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6167   -0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -0.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167   -1.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0457   -1.7171    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9023    1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733    1.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    0.7579    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  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07323

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C\C=C/C1=CC(F)=CC=C1S(=O)(=O)NC1=CC=C2CCCCC2=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H25FN2O4S/c1-25(2)13-5-7-16-14-17(23)10-12-20(16)30(28,29)24-19-11-9-15-6-3-4-8-18(15)21(19)22(26)27/h5,7,9-12,14,24H,3-4,6,8,13H2,1-2H3,(H,26,27)/b7-5-

> <INCHI_KEY>
CTZLIARLNXSXGL-ALCCZGGFSA-N

> <FORMULA>
C22H25FN2O4S

> <MOLECULAR_WEIGHT>
432.508

> <EXACT_MASS>
432.151906193

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.1836725089067337

> <JCHEM_AVERAGE_POLARIZABILITY>
45.14178154385218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[(1Z)-3-(dimethylamino)prop-1-en-1-yl]-4-fluorobenzenesulfonamido}-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
1.541454885467736

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.708141845661802

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.069864367203401

> <JCHEM_PKA_STRONGEST_BASIC>
8.66968453495342

> <JCHEM_POLAR_SURFACE_AREA>
86.71

> <JCHEM_REFRACTIVITY>
116.7063

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07323

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID

$$$$