Mrv1909 02042018322D          

 22 22  0  0  0  0            999 V2000
    1.4290   -1.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3629   -2.4187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
 10 11  1  0  0  0  0
  4  5  1  0  0  0  0
 11 12  2  0  0  0  0
  5  6  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  5  7  1  0  0  0  0
 14 15  1  0  0  0  0
  1  2  1  0  0  0  0
 10 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  1  6  1  0  0  0  0
  4 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
  2  3  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000202

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCCCN1CCCCC1C(=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

> <INCHI_KEY>
SIEYLFHKZGLBNX-UHFFFAOYSA-N

> <FORMULA>
C18H29ClN2O

> <MOLECULAR_WEIGHT>
324.889

> <EXACT_MASS>
324.196841267

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9097361875100666

> <JCHEM_AVERAGE_POLARIZABILITY>
34.480314153307084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
4.515518884333334

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.623539229353204

> <JCHEM_PKA_STRONGEST_BASIC>
8.003403055870814

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
90.19330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(piperazin-1-yl)-1,2-benzothiazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000202

> <NAME>
Bupivacaine hydrochloride anhydrous

> <DRUG_DRUGBANK_ID>
DB00297

> <DRUG_NAME>
Bupivacaine

> <CAS_NUMBER>
18010-40-7

> <UNII>
AKA908P8J1

$$$$