Mrv1718010041716542D          

 31 33  0  0  0  0            999 V2000
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   -2.8579   -2.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0012  -11.1375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
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 27 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01533

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C(=N)C1=CC=C(C=C1)C(=O)NC1=CC=C(O)C=C1C(=O)NC1=CC=C(Cl)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20ClN5O3/c1-28(2)20(24)13-3-5-14(6-4-13)21(30)26-18-9-8-16(29)11-17(18)22(31)27-19-10-7-15(23)12-25-19/h3-12,24,29H,1-2H3,(H,26,30)(H,25,27,31)

> <INCHI_KEY>
XALQAROEPNDIFZ-UHFFFAOYSA-N

> <FORMULA>
C22H20ClN5O3

> <MOLECULAR_WEIGHT>
437.88

> <EXACT_MASS>
437.1254672

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
45.39132214955416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.9346351453049997

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.70062145672188

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.791947583459326

> <JCHEM_PKA_STRONGEST_BASIC>
11.062369428223118

> <JCHEM_POLAR_SURFACE_AREA>
118.41000000000001

> <JCHEM_REFRACTIVITY>
133.8091

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01533

> <NAME>
O-desmethylbetrixaban

> <UNII>
J86KUA84SP

$$$$