26383
  -OEChem-10051722123D

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    6.1996   -0.2957   -0.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    1.4206    1.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213    2.1538    0.2861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841   -2.1573   -0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -1.0188   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899   -2.8779    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7875    0.2631   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522   -0.1914   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957   -1.2515   -0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459    1.1059   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869   -4.0650   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687    1.3221   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194   -0.4214   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713    0.7582    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521   -4.7993    1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    1.9417    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814    1.0082    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434    1.1716    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7253    0.6896    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7116    2.3752   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1172    0.1181    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0708    2.5272   -0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4764    0.2700    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9531    1.4746   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6177   -0.4878   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343   -1.8083   -1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554   -2.8722   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8352   -3.2295    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885   -2.2529   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614   -3.7163   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9618    3.0874    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6933   -5.6430    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004   -5.1895    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253   -4.1351    1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    2.8510    0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6390    0.3182    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3632    1.9771    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8667   -1.3020   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11433

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCC1=CC2=C(NC=C(C(=O)OC)C2=O)C=C1OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23NO4/c1-3-4-10-16-11-17-19(23-13-18(21(17)24)22(25)26-2)12-20(16)27-14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,24)

> <INCHI_KEY>
NNOPDLNHPOLRRE-UHFFFAOYSA-N

> <FORMULA>
C22H23NO4

> <MOLECULAR_WEIGHT>
365.4223

> <EXACT_MASS>
365.162708229

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0007011107753712638

> <JCHEM_AVERAGE_POLARIZABILITY>
41.02265332536878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 7-(benzyloxy)-6-butyl-4-oxo-1,4-dihydroquinoline-3-carboxylate

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
5.330329666000001

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.153907866980049

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8400724661545276

> <JCHEM_POLAR_SURFACE_AREA>
64.63000000000001

> <JCHEM_REFRACTIVITY>
105.78209999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$