WAY
  Mrv0541 02231215562D          

 30 32  0  0  0  0            999 V2000
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   -0.0650   -1.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -2.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6495   -1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -0.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0784   -1.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02071

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=C1)S(=O)(=O)N(CC1=CC=CN=C1)C1=C(C=CC=C1C)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N3O5S/c1-15-5-3-7-19(21(25)23-26)20(15)24(14-16-6-4-12-22-13-16)30(27,28)18-10-8-17(29-2)9-11-18/h3-13,26H,14H2,1-2H3,(H,23,25)

> <INCHI_KEY>
AINJYWXKBKRQSX-UHFFFAOYSA-N

> <FORMULA>
C21H21N3O5S

> <MOLECULAR_WEIGHT>
427.474

> <EXACT_MASS>
427.120191487

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00614042507831588

> <JCHEM_AVERAGE_POLARIZABILITY>
42.34395336569487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-3-methyl-2-{N-[(pyridin-3-yl)methyl]4-methoxybenzenesulfonamido}benzamide

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.3945965466666674

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.28960635236837

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.898008521236067

> <JCHEM_PKA_STRONGEST_BASIC>
4.805522066344213

> <JCHEM_POLAR_SURFACE_AREA>
108.83000000000001

> <JCHEM_REFRACTIVITY>
112.59

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02071

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03240

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
WAY-151693

> <SYNONYMS>
N-Hydroxy-2-{[(4-methoxyphenyl)sulfonyl](3-pyridinylmethyl)amino}-3-methylbenzamide

$$$$