PF6
  Mrv0541 02241214032D          

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   -3.2859    1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220    2.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797   -1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941   -1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9935    3.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3231   -2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520   -1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520   -2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375   -2.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -2.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3231   -1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375   -1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  1  0  0  0  0
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  7 28  2  0  0  0  0
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  8 12  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB08384

> <DATABASE_NAME>
drugbank

> <SMILES>
C(OC1=CC=C(C=C1)C1=NNC=C1CC1=CC=NC=C1)C1=NC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H20N4O/c1-2-4-24-19(3-1)5-8-22(28-24)17-30-23-9-6-20(7-10-23)25-21(16-27-29-25)15-18-11-13-26-14-12-18/h1-14,16H,15,17H2,(H,27,29)

> <INCHI_KEY>
RQDDHVVAAJVVKM-UHFFFAOYSA-N

> <FORMULA>
C25H20N4O

> <MOLECULAR_WEIGHT>
392.4525

> <EXACT_MASS>
392.163711282

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.015556866359259717

> <JCHEM_AVERAGE_POLARIZABILITY>
43.27747363211192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-{4-[(pyridin-4-yl)methyl]-1H-pyrazol-3-yl}phenoxy)methyl]quinoline

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
4.9905554930000005

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.622337453994172

> <JCHEM_PKA_STRONGEST_BASIC>
5.19900969005331

> <JCHEM_POLAR_SURFACE_AREA>
63.69

> <JCHEM_REFRACTIVITY>
116.5648

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08384

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline

$$$$