893
  Mrv0541 02241213192D          

 25 26  0  0  0  0            999 V2000
   -1.8308    2.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    2.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    1.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308    1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453    1.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453    2.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    0.4197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -0.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -1.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -2.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -2.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018   -2.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018   -1.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742    1.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    2.8947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    2.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -3.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -4.1178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416   -2.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560   -2.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705   -2.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271    0.4197    0.0000 O   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 18  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 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  2  0  0  0  0
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 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  3  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07276

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=NC(=CC=C1C#N)C(=O)NCC1=CC(OC)=CC=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O4/c1-4-25-18-12(10-19)5-7-15(21-18)17(22)20-11-13-9-14(23-2)6-8-16(13)24-3/h5-9H,4,11H2,1-3H3,(H,20,22)

> <INCHI_KEY>
VEGKZYFYGCWXMN-UHFFFAOYSA-N

> <FORMULA>
C18H19N3O4

> <MOLECULAR_WEIGHT>
341.3612

> <EXACT_MASS>
341.137556111

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4855055512897345e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
35.48477410056214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-cyano-N-[(2,5-dimethoxyphenyl)methyl]-6-ethoxypyridine-2-carboxamide

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.2745610680000006

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.604515440381252

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4047081468010045

> <JCHEM_POLAR_SURFACE_AREA>
93.47000000000003

> <JCHEM_REFRACTIVITY>
92.29010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07276

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE

$$$$