C92
  Mrv0541 02241213292D          

 27 29  0  0  0  0            999 V2000
   -3.6249    0.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769   -0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574   -0.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8712    0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422    0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278    0.6718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -0.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590    0.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -0.5657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590   -0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590   -1.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2735   -2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880   -1.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025   -2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880   -0.9782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2735   -0.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10  9  2  0  0  0  0
 11 13  2  0  0  0  0
 11 12  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 27  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 24  2  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07537

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1C(=O)NC1=CN=C(N)C=C1)C(=O)NCCC1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N4O2/c1-14-6-7-16(20(26)23-11-10-15-4-2-3-5-15)12-18(14)21(27)25-17-8-9-19(22)24-13-17/h6-9,12-13,15H,2-5,10-11H2,1H3,(H2,22,24)(H,23,26)(H,25,27)

> <INCHI_KEY>
CLEGTVIMOPPIBR-UHFFFAOYSA-N

> <FORMULA>
C21H26N4O2

> <MOLECULAR_WEIGHT>
366.4567

> <EXACT_MASS>
366.205576096

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.43413999900606753

> <JCHEM_AVERAGE_POLARIZABILITY>
42.01471012714771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N3-(6-aminopyridin-3-yl)-N1-(2-cyclopentylethyl)-4-methylbenzene-1,3-dicarboxamide

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.2370570583333356

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.268070506026316

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.599089465872872

> <JCHEM_PKA_STRONGEST_BASIC>
5.884920918399667

> <JCHEM_POLAR_SURFACE_AREA>
97.11

> <JCHEM_REFRACTIVITY>
109.2868

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07537

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N'-(6-aminopyridin-3-yl)-N-(2-cyclopentylethyl)-4-methyl-benzene-1,3-dicarboxamide

$$$$