Mrv1909 10091922152D          

 21 21  0  0  0  0            999 V2000
    3.7234    0.0084    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206    0.5964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495   -0.2285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2938   -0.6410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351   -0.6410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0082   -0.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206   -0.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082    0.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351   -1.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    1.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372   -0.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495    0.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    0.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -1.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2938    1.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -1.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351    1.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351    1.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  6  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002892

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N2O.ClH/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);1H/t15-;/m0./s1

> <INCHI_KEY>
NDNSIBYYUOEUSV-RSAXXLAASA-N

> <FORMULA>
C17H27ClN2O

> <MOLECULAR_WEIGHT>
310.87

> <EXACT_MASS>
310.1811912

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
32.89908006629963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
4.070950219333334

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.623525622831592

> <JCHEM_PKA_STRONGEST_BASIC>
7.818046257329233

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
85.5923

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002892

> <NAME>
Ropivacaine hydrochloride anhydrous

> <DRUG_DRUGBANK_ID>
DB00296

> <DRUG_NAME>
Ropivacaine

> <CAS_NUMBER>
98717-15-8

> <UNII>
35504LBE2T

$$$$