877
  Mrv0541 02241213192D          

 27 28  0  0  0  0            999 V2000
   -0.9094    3.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    1.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094    1.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195    1.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195    0.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    0.3195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340   -0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    0.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485   -0.9180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485   -1.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340   -2.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195   -1.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195   -0.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384    1.5570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528    1.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195    3.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -2.1555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340   -2.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629   -2.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629   -2.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -3.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384    3.2070    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2340   -3.8055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 22 27  3  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07272

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=NC(NC(=O)CC2=CC(OC)=C(Br)C=C2OC)=CC(N)=C1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C18H19BrN4O4/c1-4-27-18-11(9-20)13(21)8-16(23-18)22-17(24)6-10-5-15(26-3)12(19)7-14(10)25-2/h5,7-8H,4,6H2,1-3H3,(H3,21,22,23,24)

> <INCHI_KEY>
GKODDLYLEKSDJL-UHFFFAOYSA-N

> <FORMULA>
C18H19BrN4O4

> <MOLECULAR_WEIGHT>
435.272

> <EXACT_MASS>
434.058967763

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0002456226378428872

> <JCHEM_AVERAGE_POLARIZABILITY>
40.25049881039181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-amino-5-cyano-6-ethoxypyridin-2-yl)-2-(4-bromo-2,5-dimethoxyphenyl)acetamide

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.696255653333333

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.848233008309156

> <JCHEM_PKA_STRONGEST_BASIC>
3.414760935042253

> <JCHEM_POLAR_SURFACE_AREA>
119.49000000000001

> <JCHEM_REFRACTIVITY>
106.29599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07272

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)-2-(4-BROMO-2,5-DIMETHOXYPHENYL)ACETAMIDE

$$$$