Mrv2304 07102322132D          

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   -5.1081   -0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1081   -1.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8226   -2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5371   -1.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5371   -0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9331    4.3312    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9331    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9331    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2187    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7897    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7897   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2115   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260   -4.3312    0.0000 C   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  2  0  0  0  0
  2  4  2  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT003302

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=O)(=O)C1=CC=CC=C1.FC1=CC=CC(CNC(=O)CC2=NC=C(C=C2)C2=CC=C(C=C2)N2CCOCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24FN3O2.C6H6O3S/c25-21-3-1-2-18(14-21)16-27-24(29)15-22-7-4-20(17-26-22)19-5-8-23(9-6-19)28-10-12-30-13-11-28;7-10(8,9)6-4-2-1-3-5-6/h1-9,14,17H,10-13,15-16H2,(H,27,29);1-5H,(H,7,8,9)

> <INCHI_KEY>
PTKRPOIHIOAMPP-UHFFFAOYSA-N

> <FORMULA>
C30H30FN3O5S

> <MOLECULAR_WEIGHT>
563.64

> <EXACT_MASS>
563.189020415

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.810792833257567

> <JCHEM_AVERAGE_POLARIZABILITY>
43.48866686270841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3-fluorophenyl)methyl]-2-{5-[4-(morpholin-4-yl)phenyl]pyridin-2-yl}acetamide; benzenesulfonic acid

> <JCHEM_LOGP>
3.5998492786666674

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.115126503643312

> <JCHEM_PKA_STRONGEST_BASIC>
3.968984175485756

> <JCHEM_POLAR_SURFACE_AREA>
54.46000000000001

> <JCHEM_REFRACTIVITY>
115.0239

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3-fluorophenyl)methyl]-2-{5-[4-(morpholin-4-yl)phenyl]pyridin-2-yl}acetamide; benzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003302

> <NAME>
KX-2361 Besylate

> <DRUG_DRUGBANK_ID>
DB17180

> <DRUG_NAME>
KX-2361

> <CAS_NUMBER>
1571072-87-1

> <UNII>
A718CYC1N0

$$$$