104956
  -OEChem-10112214493D

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    2.2648   -0.7985    0.1023 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9817   -1.8072   -0.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0734   -0.1880    0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229    0.4611    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7169    0.5583    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    1.2627   -1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    1.1137    1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060   -3.9766   -0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436   -3.9627    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269    2.5169   -1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548    2.3679    1.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1459    3.0696    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731   -5.1945   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4646    1.8318   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8811   -0.4447    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3248    0.7386   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9058    4.9556   -1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4232   -0.3283   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2605   -1.2146    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -1.6854   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0752   -0.9133    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB17054

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(CCCOC(CN2C=CN=C2)C2=CC=C(OC)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N2O3/c1-25-20-9-5-18(6-10-20)4-3-15-27-22(16-24-14-13-23-17-24)19-7-11-21(26-2)12-8-19/h5-14,17,22H,3-4,15-16H2,1-2H3

> <INCHI_KEY>
HLMBXBGDBBCYII-UHFFFAOYSA-N

> <FORMULA>
C22H26N2O3

> <MOLECULAR_WEIGHT>
366.461

> <EXACT_MASS>
366.194342705

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.2307497011173596

> <JCHEM_AVERAGE_POLARIZABILITY>
41.28041182426054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)propoxy]ethyl]-1H-imidazole

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.958076993666668

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.47707347349826

> <JCHEM_POLAR_SURFACE_AREA>
45.510000000000005

> <JCHEM_REFRACTIVITY>
106.13080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$