91810632
  -OEChem-06272216053D

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    2.0754   -0.1232   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136    0.7772    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295   -1.4947   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057    0.3062    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217   -1.9659    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732    2.2522    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385   -2.4844   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03533

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N2O2/c1-3-10-19-11-5-4-9-15(19)17(21)18-16-13(2)7-6-8-14(16)12-20/h6-8,15,20H,3-5,9-12H2,1-2H3,(H,18,21)/t15-/m0/s1

> <INCHI_KEY>
NGTRYFUSTNUYGD-HNNXBMFYSA-N

> <FORMULA>
C17H26N2O2

> <MOLECULAR_WEIGHT>
290.407

> <EXACT_MASS>
290.199428085

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8422613847645483

> <JCHEM_AVERAGE_POLARIZABILITY>
33.450485834802876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[2-(hydroxymethyl)-6-methylphenyl]-1-propylpiperidine-2-carboxamide

> <JCHEM_LOGP>
2.7901790626666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.899147978097156

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.954043176662593

> <JCHEM_PKA_STRONGEST_BASIC>
7.727512507905779

> <JCHEM_POLAR_SURFACE_AREA>
52.57000000000001

> <JCHEM_REFRACTIVITY>
87.367

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3'-hydroxyropivacaine

> <JCHEM_VEBER_RULE>
0

$$$$