24892799
  -OEChem-06272215593D

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    0.5904    0.7153   -0.4911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836    0.7776   -0.2937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0572    2.1827    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644    0.2928   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335    2.6894   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970    1.6688    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994   -1.5139   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839    0.3149    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893   -2.5813    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0404   -3.9749   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    0.4670   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4355   -0.8438   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479    1.5351   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7902   -1.0868    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2025    1.2921    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4979   -1.9983   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736    2.9506   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736   -0.0189    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090    0.8252   -1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945    2.8875   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849    2.1796    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9501   -0.3933   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5358   -1.7695   -0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4074    1.5205   -1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704   -4.2060   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4283   -4.0654   -1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2282   -2.3304    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 17  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET00269

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N2O2/c1-4-10-19-11-6-5-7-14(19)17(21)18-16-12(2)8-9-15(20)13(16)3/h8-9,14,20H,4-7,10-11H2,1-3H3,(H,18,21)/t14-/m0/s1

> <INCHI_KEY>
IXOVDWXTIIYVOJ-AWEZNQCLSA-N

> <FORMULA>
C17H26N2O2

> <MOLECULAR_WEIGHT>
290.407

> <EXACT_MASS>
290.199428085

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.000013231140961

> <JCHEM_AVERAGE_POLARIZABILITY>
33.40165796366601

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-(3-hydroxy-2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide

> <JCHEM_LOGP>
3.767384897666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.771174829468961

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.039251230820843

> <JCHEM_PKA_STRONGEST_BASIC>
7.714649800387705

> <JCHEM_POLAR_SURFACE_AREA>
52.57000000000001

> <JCHEM_REFRACTIVITY>
87.5732

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3'-hydroxyropivacaine

> <JCHEM_VEBER_RULE>
0

$$$$