Mrv0541 08221314222D          

 23 23  0  0  1  0            999 V2000
    3.4100   -1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058    1.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521    1.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -0.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810   -1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769   -2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624   -2.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769    2.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913    2.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624    2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769   -1.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -0.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521   -2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1624    1.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624   -0.8812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8769    1.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624   -0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769    0.3563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521   -1.2938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521    0.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6493    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769   -0.4687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
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 15 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 16 18  1  1  0  0  0
 19 17  1  4  0  0  0
 19 18  2  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
 16 23  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT000834

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@]1(CCCCN1CCCC)C(O)=NC1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C18H28N2O.ClH/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3;/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21);1H/t16-;/m0./s1

> <INCHI_KEY>
SIEYLFHKZGLBNX-NTISSMGPSA-N

> <FORMULA>
C18H29ClN2O

> <MOLECULAR_WEIGHT>
324.889

> <EXACT_MASS>
324.196841267

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7147658028683194

> <JCHEM_AVERAGE_POLARIZABILITY>
34.9273158644456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboximidic acid hydrochloride

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
2.545298241820405

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.215677534983244

> <JCHEM_PKA_STRONGEST_BASIC>
8.804115343646345

> <JCHEM_POLAR_SURFACE_AREA>
35.83

> <JCHEM_REFRACTIVITY>
90.9484

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000834

> <NAME>
Levobupivacaine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01002

> <DRUG_NAME>
Levobupivacaine

> <CAS_NUMBER>
27262-48-2

> <UNII>
J998RDZ51I

$$$$