441048
  -OEChem-02092012013D

 45 47  0     0  0  0  0  0  0999 V2000
   -1.9708    2.7287   -0.6888 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599   -2.7066   -0.7991 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    0.0416   -1.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0249   -1.1992    0.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7674    1.1199    0.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9159   -1.1616    0.4123 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3129   -1.0778    0.0162 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518    0.0706    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    0.0475    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139    0.0579   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1150    0.0937    1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    0.0376    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5199    0.0353    0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532    0.0075   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849    0.9865    0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7633   -0.0604   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1941   -0.0966    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5055    0.2364   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513    1.1981   -0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023   -1.2168   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089    1.1641   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0599   -1.2510   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0578    0.8394    0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2610   -0.6310    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7864    0.7365   -0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130    0.9662    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -0.7986    1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2186   -0.8587   -0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212    0.9010   -0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -0.8157   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422    0.9355   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    1.0154    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609   -0.7440    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451   -0.8585    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273    0.9170    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    2.0576    0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8102    1.4620    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0622    1.0586    2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7446   -1.1374    1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8799   -0.7826   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6394    2.1028   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5635   -2.2095   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6155    0.4313   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9723    0.3455   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7931    1.8298   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5 17  1  0  0  0  0
  5 23  1  0  0  0  0
  6 17  2  0  0  0  0
  6 24  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08723

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JJDHAOLOHQTGMG-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$