Mrv1572003271614432D          

 37 41  0  0  0  0            999 V2000
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   -4.6614    1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189    2.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5163    2.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0725    2.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4750   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3300   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -0.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5163   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9189   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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  2 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB08875

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)

> <INCHI_KEY>
ONIQOQHATWINJY-UHFFFAOYSA-N

> <FORMULA>
C28H24FN3O5

> <MOLECULAR_WEIGHT>
501.514

> <EXACT_MASS>
501.169999048

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
51.49370830255501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N'1-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
4.658062448

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.47114923183193

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.46188656926935

> <JCHEM_PKA_STRONGEST_BASIC>
5.895706033147246

> <JCHEM_POLAR_SURFACE_AREA>
98.78

> <JCHEM_REFRACTIVITY>
136.1206

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cabozantinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08875

> <SECONDARY_ACCESSION_NUMBERS>
DB05153

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Cabozantinib

> <SYNONYMS>
Cabozantinib

> <PRODUCTS>
Cabometyx; Cometriq

> <SALTS>
Cabozantinib malate

$$$$