Mrv0541 02231218032D          

 22 23  0  0  0  0            999 V2000
    4.2365   -4.7439    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.4438    0.0000 N   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
    4.2365   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    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
    4.9509   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04953

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21)

> <INCHI_KEY>
PCOBBVZJEWWZFR-UHFFFAOYSA-N

> <FORMULA>
C16H18FN3O2

> <MOLECULAR_WEIGHT>
303.3314

> <EXACT_MASS>
303.13830504

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.000989072630820862

> <JCHEM_AVERAGE_POLARIZABILITY>
31.96540425336969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl N-(2-amino-4-{[(4-fluorophenyl)methyl]amino}phenyl)carbamate

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.698082501

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.604796000020645

> <JCHEM_PKA_STRONGEST_BASIC>
3.989724701450345

> <JCHEM_POLAR_SURFACE_AREA>
76.38

> <JCHEM_REFRACTIVITY>
87.0164

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04953

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ezogabine

> <SYNONYMS>
ethyl {2-amino-4-[(4-fluorobenzyl)amino]phenyl}carbamate; Ethyl 2-amino-4-((p-fluorobenzyl)amino)carbanilate; EZG; Ezogabine; N-(2-Amino-4-(4-fluorobenzylamino)-phenyl) carbamic acid ethyl ester; N-(2-Amino-4-(4-fluorobenzylamino)phenyl)carbamic acid ethyl ester; Retigabina; Retigabine; RTG

> <PRODUCTS>
Potiga; Trobalt

$$$$