Mrv1909 02232022492D          

 30 34  0  0  0  0            999 V2000
   -4.2916   -1.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2924   -1.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792   -2.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805   -0.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8640   -1.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641   -1.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503   -2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360   -1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543   -0.6598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298   -0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153   -1.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963   -0.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102   -1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213   -0.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995    0.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5886    0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371    0.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201    1.5977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141    1.4211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5709   -2.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905   -1.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924   -0.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1288    2.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
 14 15  1  0  0  0  0
  1  2  2  0  0  0  0
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  7  8  2  0  0  0  0
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  5  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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  5  6  1  0  0  0  0
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 12 13  1  0  0  0  0
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  3  6  2  0  0  0  0
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 29 24  1  0  0  0  0
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 22 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08387

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(C(=N1)C1=CC=C(OCC2=NC3=CC=CC=C3C=C2)C=C1)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3

> <INCHI_KEY>
AZEXWHKOMMASPA-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>
0.0020009269218549965

> <JCHEM_AVERAGE_POLARIZABILITY>
43.897988132787425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.6696628936666675

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.305603042128307

> <JCHEM_POLAR_SURFACE_AREA>
52.83

> <JCHEM_REFRACTIVITY>
127.1798

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-vinyl-phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08387

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Mardepodect

> <SYNONYMS>
2-[4-(1-Methyl-4-pyridin-4-yl-lH-pyrazol-3-yl)-phenoxymethyl]-quinoline succinic acid; Mardepodect

> <SALTS>
Mardepodect succinate

$$$$