Mrv1572004021604332D          

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    1.7856    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2149   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06685

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(C(=O)C1=C(O)C2=C(C=CC=C2Cl)N(C)C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17ClN2O3/c1-3-22(12-8-5-4-6-9-12)19(25)16-17(23)15-13(20)10-7-11-14(15)21(2)18(16)24/h4-11,23H,3H2,1-2H3

> <INCHI_KEY>
GKWPCEFFIHSJOE-UHFFFAOYSA-N

> <FORMULA>
C19H17ClN2O3

> <MOLECULAR_WEIGHT>
356.81

> <EXACT_MASS>
356.0927701

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.310884082768645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.5541251969999994

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.02042797736329

> <JCHEM_PKA_STRONGEST_BASIC>
-2.20630380996822

> <JCHEM_POLAR_SURFACE_AREA>
60.85

> <JCHEM_REFRACTIVITY>
97.30830000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
laquinimod

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06685

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Laquinimod

> <SYNONYMS>
Laquinimod

> <SALTS>
Laquinimod sodium

$$$$