323
  Mrv0541 02231214362D          

 20 21  0  0  0  0            999 V2000
    5.6655    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.0938    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8075    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6813    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <DATABASE_ID>
DB00323

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3

> <INCHI_KEY>
MIQPIUSUKVNLNT-UHFFFAOYSA-N

> <FORMULA>
C14H11NO5

> <MOLECULAR_WEIGHT>
273.2408

> <EXACT_MASS>
273.063722467

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9633473487973063

> <JCHEM_AVERAGE_POLARIZABILITY>
26.891594783381535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-methylbenzoyl)-3-nitrobenzene-1,2-diol

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
3.278873788666666

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.312532943988066

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.586335061560169

> <JCHEM_PKA_STRONGEST_BASIC>
-6.467418096039951

> <JCHEM_POLAR_SURFACE_AREA>
100.67

> <JCHEM_REFRACTIVITY>
71.95700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00323

> <SECONDARY_ACCESSION_NUMBERS>
APRD00445

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Tolcapone

> <SYNONYMS>
(3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone; 3,4-dihydroxy-4'-methyl-5-nitrobenzophenone; 3,4-dihydroxy-5-nitro-4'-methylbenzophenone; 4'-methyl-3,4-dihydroxy-5-nitrobenzophenone; Tolcapon; Tolcapona; Tolcapone; Tolcaponum

> <PRODUCTS>
Tasmar; Tolcapone

> <INTERNATIONAL_BRANDS>
Sen De Ning

$$$$