Mrv1909 06272220092D          

 20 21  0  0  0  0            999 V2000
    4.0173   -8.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202   -9.0438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956   -9.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926   -8.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926   -7.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3142   -7.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173   -7.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956   -9.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -8.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -7.8228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202   -7.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264   -9.0438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8479   -8.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5510   -9.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5510   -9.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479  -10.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264   -9.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479   -7.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1449   -7.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1449   -6.5832    0.0000 C   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
M  END
> <DATABASE_ID>
DB00296

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N2O/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)/t15-/m0/s1

> <INCHI_KEY>
ZKMNUMMKYBVTFN-HNNXBMFYSA-N

> <FORMULA>
C17H26N2O

> <MOLECULAR_WEIGHT>
274.4011

> <EXACT_MASS>
274.204513464

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.00001377833026

> <JCHEM_AVERAGE_POLARIZABILITY>
32.66540883879455

> <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

> <JCHEM_LOGP>
4.070950219333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <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

> <JCHEM_TRADITIONAL_IUPAC>
ropivacaine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00296

> <SECONDARY_ACCESSION_NUMBERS>
APRD00492

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ropivacaine

> <SYNONYMS>
(S)-(−)-1-propyl-2',6'-pipecoloxylidide; (S)-ropivacaine; L-N-n-propylpipecolic acid-2,6-xylidide; Ropivacaina; Ropivacaine; Ropivacainum

> <PRODUCTS>
Dexopin; Naropin; Naropin Inj 7.5mg/ml; ReadyfusOR Ropivacaine Fixed Rate Delivery System; Ropidex; Ropivacaine HCl; Ropivacaine Hydrochloride; Ropivacaine Hydrochloride Injection; Ropivacaine Hydrochloride Injection USP; Ropivacaine Hydrochloride Injection, USP; Ropivacaine hydrochloride

> <SALTS>
Ropivacaine hydrochloride; Ropivacaine hydrochloride anhydrous

$$$$