BBH
  Mrv0541 02231217282D          

 30 32  0  0  0  0            999 V2000
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    0.7741   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -2.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -3.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -2.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -4.0868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -4.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -0.7868    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847   -0.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653   -0.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597    0.0382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6548    1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597    1.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741    1.2757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0838    0.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886    1.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031    3.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031    2.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7741    3.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886    4.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB04140

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC(=O)N(CC2=CC=CC=C2)CN1S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O6S/c1-28-15-7-9-16(10-8-15)29(26,27)22-13-21(12-14-5-3-2-4-6-14)18(23)11-17(22)19(24)20-25/h2-10,17,25H,11-13H2,1H3,(H,20,24)/t17-/m1/s1

> <INCHI_KEY>
SUSMVCKSLVPRCL-QGZVFWFLSA-N

> <FORMULA>
C19H21N3O6S

> <MOLECULAR_WEIGHT>
419.452

> <EXACT_MASS>
419.115106109

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01925387356274575

> <JCHEM_AVERAGE_POLARIZABILITY>
41.096092947575144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-1-benzyl-N-hydroxy-3-(4-methoxybenzenesulfonyl)-6-oxo-1,3-diazinane-4-carboxamide

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.7672273850000005

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.74687480186843

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.707038486764626

> <JCHEM_PKA_STRONGEST_BASIC>
-2.838960709991784

> <JCHEM_POLAR_SURFACE_AREA>
116.25000000000003

> <JCHEM_REFRACTIVITY>
103.7419

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04140

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00633

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Benzyl-3-(4-Methoxy-Benzenesulfonyl)-6-Oxo-Hexahydro-Pyrimidine-4-Carboxylic Acid Hydroxyamide

$$$$