54676478
  -OEChem-10051722103D

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   -1.8426   -0.0635    0.4849 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2498    0.4013    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -0.8306   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410    0.2188   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954   -0.8943   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    1.5456   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127    0.1609   -0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377    0.4458    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469   -1.9885   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754    2.8566    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816   -0.1379    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154   -0.7105    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8201   -1.9283   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0439   -0.2801   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11366

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SGOOQMRIPALTEL-UHFFFAOYSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N2O3/c1-19(12-8-4-3-5-9-12)17(22)15-16(21)13-10-6-7-11-14(13)20(2)18(15)23/h3-11,21H,1-2H3

> <INCHI_KEY>
SGOOQMRIPALTEL-UHFFFAOYSA-N

> <FORMULA>
C18H16N2O3

> <MOLECULAR_WEIGHT>
308.337

> <EXACT_MASS>
308.116092383

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.607103261502864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-N,1-dimethyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.593272566

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.0309706756588035

> <JCHEM_PKA_STRONGEST_BASIC>
-2.392481646519763

> <JCHEM_POLAR_SURFACE_AREA>
60.85

> <JCHEM_REFRACTIVITY>
87.75490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
linomide

> <JCHEM_VEBER_RULE>
0

$$$$