398
  Mrv0541 02231214392D          

 32 34  0  0  0  0            999 V2000
    1.6500    3.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    3.9188    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    3.9188    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    4.7439    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7935    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2224    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -4.3313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -3.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7935    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5080   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5094   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 17  1  0  0  0  0
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  9 24  1  0  0  0  0
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 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB00398

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)

> <INCHI_KEY>
MLDQJTXFUGDVEO-UHFFFAOYSA-N

> <FORMULA>
C21H16ClF3N4O3

> <MOLECULAR_WEIGHT>
464.825

> <EXACT_MASS>
464.08630272

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0010418670567845607

> <JCHEM_AVERAGE_POLARIZABILITY>
41.3340061519023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
4.343329760666666

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.997061093666286

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.549797587623363

> <JCHEM_PKA_STRONGEST_BASIC>
3.029916234990676

> <JCHEM_POLAR_SURFACE_AREA>
92.35000000000001

> <JCHEM_REFRACTIVITY>
114.51830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00398

> <SECONDARY_ACCESSION_NUMBERS>
APRD01304; DB07438

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Sorafenib

> <SYNONYMS>
4-(4-((((4-Chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)phenoxy)-N-methyl-2-pyridinecarboxamide; N-(4-Chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcarbamoyl)-4-pyridyloxy)phenyl)urea; Sorafenib; Sorafénib; Sorafenibum

> <PRODUCTS>
Apo-sorafenib; Nexavar; Sorafenib; Sorafenib Accord; Sorafenib Tosylate

> <SALTS>
Sorafenib tosylate

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