Mrv1909 02092017012D          

 25 27  0  0  0  0            999 V2000
   -3.6575   -2.1199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4422   -1.8650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4422   -1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575   -0.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -1.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1096   -0.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476   -1.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9350   -0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100   -0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274   -0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399    0.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775    1.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    1.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025   -0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775   -0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3249    0.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3249    1.3584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1096    1.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1096    0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -0.7380    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3650    2.1199    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  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
 10 11  1  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
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 12 13  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 16 20  1  0  0  0  0
 18 24  1  0  0  0  0
 14 25  1  0  0  0  0
 11 12  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08723

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NOC(CCCCCOC2=C(Cl)C=C(C=C2Cl)C2=NCCO2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20Cl2N2O3/c1-12-9-14(25-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-24-18/h9-11H,2-8H2,1H3

> <INCHI_KEY>
JJDHAOLOHQTGMG-UHFFFAOYSA-N

> <FORMULA>
C18H20Cl2N2O3

> <MOLECULAR_WEIGHT>
383.269

> <EXACT_MASS>
382.08509793

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.835185525394969e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
40.551541164214115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methyl-1,2-oxazole

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
4.465736385666667

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.768640793310216

> <JCHEM_POLAR_SURFACE_AREA>
56.85000000000001

> <JCHEM_REFRACTIVITY>
98.6454

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08723

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
WIN-54954

$$$$