54717849
  -OEChem-10261720063D

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    0.6709    2.5512   -0.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825    0.3269   -1.7790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0873   -0.2733   -0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7636    1.5682    0.1670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -0.0341    0.5042 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    0.3849    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466   -0.8425   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488    0.2258   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -0.8941   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865    1.5479   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    0.1800   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9515    0.4178    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.0075   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113    2.8427    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728   -0.0963    0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187   -0.7455    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110   -1.9588   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9684   -0.1965    1.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5782    0.6280   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501   -0.8802    1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9608    0.5687   -0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1328   -0.9396    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7381   -0.2152   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4729    1.3431    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951   -2.9766   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902    3.6648    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792    2.7861    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  1  0  0  0  0
  1 37  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01695

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]OC1=C(C(=O)N(C)C2=C([H])C([H])=C(O)C([H])=C2[H])C(=O)N(C)C2=C1C([H])=C([H])C([H])=C2[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N2O4/c1-19(11-7-9-12(21)10-8-11)17(23)15-16(22)13-5-3-4-6-14(13)20(2)18(15)24/h3-10,21-22H,1-2H3

> <INCHI_KEY>
JWKWHXCWAUZAOS-UHFFFAOYSA-N

> <FORMULA>
C18H16N2O4

> <MOLECULAR_WEIGHT>
324.336

> <EXACT_MASS>
324.111007003

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
32.56037729489964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-N-(4-hydroxyphenyl)-N,1-dimethyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.2897072443333335

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.392638965665393

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.853080884086717

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3725851895623005

> <JCHEM_POLAR_SURFACE_AREA>
81.08

> <JCHEM_REFRACTIVITY>
89.7358

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-N-(4-hydroxyphenyl)-N,1-dimethyl-2-oxoquinoline-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$