Mrv0541 09251317582D          

 20 21  0  0  0  0            999 V2000
    6.1043   -8.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4015   -7.7866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260   -7.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5289   -8.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5289   -9.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8074   -9.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1043   -9.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260   -6.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6984   -8.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6984   -9.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4015   -9.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954   -7.7866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2740   -8.1750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710   -7.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710   -6.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -6.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954   -6.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -9.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769   -9.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769  -10.2470    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>
T3D2741

> <DATABASE_NAME>
t3db

> <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_AVERAGE_POLARIZABILITY>
32.665408838794555

> <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

> <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>
13.623525622831593

> <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>
ropivacaine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2741

> <NAME>
Ropivacaine

> <CAS>
84057-95-4

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

> <TYPES>
Organic Compound; Amine; Amide; Drug; Anesthetic; Anesthetic, Local; Metabolite; Synthetic Compound

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