Mrv1652312081619112D          

 22 21  0  0  1  0            999 V2000
    2.2506    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2506    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361   -0.1031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2506   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2506   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -0.5156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1072   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072    0.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6073   -0.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6073    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4031    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000902

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N2O.ClH.H2O/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;1H2/t15-;;/m0../s1

> <INCHI_KEY>
VSHFRHVKMYGBJL-CKUXDGONSA-N

> <FORMULA>
C17H29ClN2O2

> <MOLECULAR_WEIGHT>
328.88

> <EXACT_MASS>
328.1917559

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
32.65375380105627

> <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 hydrate 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>
13.623525622831579

> <JCHEM_PKA_STRONGEST_BASIC>
7.818046257329233

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
85.59230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ropivacaine hydrate hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000902

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001585

> <NAME>
Ropivacaine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00296

> <DRUG_NAME>
Ropivacaine

> <CAS_NUMBER>
132112-35-7

> <UNII>
V910P86109

$$$$