175805
  -OEChem-06272216093D

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    2.2353   -0.0899    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661   -1.0615   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7066    1.1860    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3983   -0.7503   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0389    1.4971    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -2.4410   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252    2.2445    1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00296

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1

> <INCHI_KEY>
ZKMNUMMKYBVTFN-HNNXBMFYSA-N

> <FORMULA>
C17H26N2O

> <MOLECULAR_WEIGHT>
274.4011

> <EXACT_MASS>
274.204513464

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.00001377833026

> <JCHEM_AVERAGE_POLARIZABILITY>
32.66540883879455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide

> <JCHEM_LOGP>
4.070950219333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.623525622831592

> <JCHEM_PKA_STRONGEST_BASIC>
7.818046257329233

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
85.5923

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
ropivacaine

> <JCHEM_VEBER_RULE>
1

$$$$