Mrv1909 06272220052D          

 21 22  0  0  0  0            999 V2000
    4.0009   -8.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009   -9.0069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2822   -9.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820   -8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820   -7.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007   -7.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -7.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2822   -9.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013   -8.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013   -7.7908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009   -7.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014   -9.0069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8199   -8.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5202   -9.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5202   -9.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8199  -10.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014   -9.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8199   -7.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198   -7.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198   -6.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838   -6.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  2  1  1  0  0  0  0
  7  1  1  0  0  0  0
  9  2  1  0  0  0  0
  4  3  1  0  0  0  0
  8  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
 11  7  1  0  0  0  0
 10  9  2  0  0  0  0
 12  9  1  1  0  0  0
 13 12  1  0  0  0  0
 17 12  1  0  0  0  0
 14 13  1  0  0  0  0
 18 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03533

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET03533

> <NAME>
2-Hydroxymethylropivacaine

> <UNII>
UIR389WIVW

$$$$