Mrv1909 10112218492D          

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   -1.5691   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7130   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6184   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
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  3 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17054

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB17054

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SKF-96365 free base

> <SYNONYMS>
1-(2-(3-(4-methoxyphenyl)propoxy)-4-methoxyphenylethyl)-1h-imidazole

> <SALTS>
SKF-96365

$$$$