Mrv1652310211600052D          

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 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12364

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(NC(=O)C2=CC=C(C=C2)C(=N)N(C)C)C(=C1)C(=O)NC1=CC=C(Cl)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31)

> <INCHI_KEY>
XHOLNRLADUSQLD-UHFFFAOYSA-N

> <FORMULA>
C23H22ClN5O3

> <MOLECULAR_WEIGHT>
451.91

> <EXACT_MASS>
451.1411173

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
47.615095848414754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-chloropyridin-2-yl)-2-[4-(N,N-dimethylcarbamimidoyl)benzamido]-5-methoxybenzamide

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
3.028056961251335

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.353612903741531

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.626963274283048

> <JCHEM_PKA_STRONGEST_BASIC>
10.910994095932043

> <JCHEM_POLAR_SURFACE_AREA>
107.41000000000001

> <JCHEM_REFRACTIVITY>
138.29139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
betrixaban

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12364

> <SECONDARY_ACCESSION_NUMBERS>
DB06601

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Betrixaban

> <SYNONYMS>
Betrixaban; N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-5-methoxybenzamide; N-(5-chloropyridin-2-yl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide

> <PRODUCTS>
Bevyxxa

$$$$