94599
  -OEChem-10051719413D

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    1.6260   -2.8838    0.2221 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2419    0.6064    0.2872 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0909    2.1767    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2086    2.6043    1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712   -1.9077    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2234    0.0442   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820   -1.6130   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5028    2.8931    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184   -0.6660   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5428   -0.2716    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    1.6945   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353   -2.2008   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192   -3.5200    1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6222   -0.7957   -0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9313    2.9585   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716    1.2635   -0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9415   -0.2834    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3612    1.8309    1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -1.0201    1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525   -2.3734    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0420   -2.5286   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9619   -1.8010   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4 18  1  0  0  0  0
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 21 57  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
DB01736

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCCCCCC(=O)NCCC[N+](C)(C)[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C17H36N2O2/c1-4-5-6-7-8-9-10-11-12-14-17(20)18-15-13-16-19(2,3)21/h4-16H2,1-3H3,(H,18,20)

> <INCHI_KEY>
JNGWKQJZIUZUPR-UHFFFAOYSA-N

> <FORMULA>
C17H36N2O2

> <MOLECULAR_WEIGHT>
300.4799

> <EXACT_MASS>
300.277678406

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.002783109665943943

> <JCHEM_AVERAGE_POLARIZABILITY>
39.18972356970639

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-(dimethyl-oxo-$l^{5}-azanyl)propyl]dodecanamide

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.8492706476666676

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.022394518338405

> <JCHEM_PKA_STRONGEST_BASIC>
4.4645914606036

> <JCHEM_POLAR_SURFACE_AREA>
52.16

> <JCHEM_REFRACTIVITY>
90.32789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$