42981
  -OEChem-12052212153D

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   -6.2036    1.7711    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330    0.0484   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9336    0.2475    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3818   -0.5089   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4926    0.1807    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9471   -1.1628   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7105   -0.0929   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2639   -0.1598   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5657    0.0565    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7810   -0.1040   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6026   -0.9684   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6222    1.1236   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489    1.2557    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -0.4573    1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2722   -0.6556    1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4839   -0.5283    1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB17308

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCCCCCCN1CCCCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3

> <INCHI_KEY>
AXTGDCSMTYGJND-UHFFFAOYSA-N

> <FORMULA>
C18H35NO

> <MOLECULAR_WEIGHT>
281.484

> <EXACT_MASS>
281.271864751

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3010686606227278e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
37.25802867321657

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-dodecylazepan-2-one

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
5.413652432

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8856997783853683

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
87.03819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
laurocapram

> <JCHEM_VEBER_RULE>
0

$$$$