13019742
  -OEChem-07301918363D

 47 50  0     1  0  0  0  0  0999 V2000
   -1.1402   -1.9171   -1.3449 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815   -3.2107   -0.4160 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4588    0.0637    0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141    1.4797    1.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959   -1.1996    1.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    2.6733   -0.9162 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983    4.5387   -0.3783 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9287   -1.4742   -1.1002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408    0.7230    0.1567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0500    0.1483    1.5706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6384    1.4629    2.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250    1.6940   -1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -0.2891   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580    0.0804    1.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729   -1.5026   -0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1180    0.0173    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    2.5295   -1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7402    3.8851   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284   -2.4055   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1735   -0.8857    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9786   -2.0971   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420    3.6993   -1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367   -1.2674    0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238   -0.3674    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931   -2.2349   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862   -0.4362    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554   -2.3036   -0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521   -1.4042   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165   -0.6945    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    2.3245    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694    1.5160    3.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6611    2.2624   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784    1.1746   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7680    0.2350    2.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761    0.8743    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3030    0.9585    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    1.6476   -1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6440    4.2444    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5782   -3.3508   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1431   -0.6310    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643    3.9790   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673    0.3812    1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191   -2.9364   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1568    0.2660    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500   -3.0626   -1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6512   -0.8215   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1216   -2.1750   -1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  2  0  0  0  0
  7 22  1  0  0  0  0
  8 28  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
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 10 29  1  0  0  0  0
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 14 34  1  0  0  0  0
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 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
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 27 28  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02659

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19Cl2N3O3/c21-14-1-6-18(19(22)9-14)20(12-25-8-7-24-13-25)27-11-17(28-20)10-26-16-4-2-15(23)3-5-16/h1-9,13,17H,10-12,23H2

> <INCHI_KEY>
JJAHMLRQDQLJJE-UHFFFAOYSA-N

> <FORMULA>
C20H19Cl2N3O3

> <MOLECULAR_WEIGHT>
420.29

> <EXACT_MASS>
419.0803469

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
41.63226294780664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}aniline

> <JCHEM_LOGP>
4.180614132

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.433177661942447

> <JCHEM_POLAR_SURFACE_AREA>
71.53

> <JCHEM_REFRACTIVITY>
108.01769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-acetyl-1-(4-{[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

$$$$