Mrv1652306031608522D          

 28 30  0  0  0  0            999 V2000
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  2  0  0  0  0
 17  6  2  0  0  0  0
 18 13  1  0  0  0  0
 19  9  1  0  0  0  0
 20 14  1  0  0  0  0
 21 13  1  0  0  0  0
 22 10  2  0  0  0  0
 22 17  1  0  0  0  0
 23 15  1  0  0  0  0
 23 18  2  0  0  0  0
 24  2  1  0  0  0  0
 24 16  1  0  0  0  0
 24 18  1  0  0  0  0
 25 11  1  0  0  0  0
 25 17  1  0  0  0  0
 25 20  1  0  0  0  0
 26 19  2  0  0  0  0
 27 20  2  0  0  0  0
 28  3  1  0  0  0  0
 28 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045153

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)CCN(C(=O)C1=CC2=C(C=C1)N(C)C(CCl)=N2)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21ClN4O3/c1-3-28-19(26)9-11-25(17-6-4-5-10-22-17)20(27)14-7-8-16-15(12-14)23-18(13-21)24(16)2/h4-8,10,12H,3,9,11,13H2,1-2H3

> <INCHI_KEY>
ATDFBDBECQOWSX-UHFFFAOYSA-N

> <FORMULA>
C20H21ClN4O3

> <MOLECULAR_WEIGHT>
400.86

> <EXACT_MASS>
400.1302183

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
41.889997695140806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-{1-[2-(chloromethyl)-1-methyl-1H-1,3-benzodiazol-5-yl]-N-(pyridin-2-yl)formamido}propanoate

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.6940226380000003

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.849991032703176

> <JCHEM_POLAR_SURFACE_AREA>
77.32000000000001

> <JCHEM_REFRACTIVITY>
106.1668

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-{1-[2-(chloromethyl)-1-methyl-1,3-benzodiazol-5-yl]-N-(pyridin-2-yl)formamido}propanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-[(2-chloromethyl-1-methyl-1H-benzimidazole-5-carbonyl)-pyridine-2-yl-amino]-propionic acid ethyl ester

> <CAS>
1307233-94-8

$$$$