16122585
  -OEChem-10051721183D

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    2.5749   -1.7351   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9780   -3.5622    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1865    0.1208   -0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3110   -2.8881    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    1.1198   -1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6888    2.0833   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692    1.7142    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -3.1653   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08323

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CCNC1=O)NC(=O)CC(=O)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H28N2O3/c1-2-3-4-5-6-7-8-9-13(19)12-15(20)18-14-10-11-17-16(14)21/h14H,2-12H2,1H3,(H,17,21)(H,18,20)/t14-/m0/s1

> <INCHI_KEY>
VEYZCVBECUYIJZ-AWEZNQCLSA-N

> <FORMULA>
C16H28N2O3

> <MOLECULAR_WEIGHT>
296.4051

> <EXACT_MASS>
296.209992772

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0004728691589163122

> <JCHEM_AVERAGE_POLARIZABILITY>
34.61078585865131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-oxo-N-[(3S)-2-oxopyrrolidin-3-yl]dodecanamide

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.222866052

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.976970925808905

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.325150463286214

> <JCHEM_PKA_STRONGEST_BASIC>
-3.732781647223342

> <JCHEM_POLAR_SURFACE_AREA>
75.27000000000001

> <JCHEM_REFRACTIVITY>
81.53689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$