Mrv1652311141916362D          

 17 17  0  0  0  0            999 V2000
   -3.3750    1.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895    1.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895    0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605    1.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461    1.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750   -1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605    0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461   -0.2313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316    0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316    1.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973    1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118    1.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973    0.1812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263    0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  6  8  2  0  0  0  0
  8  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 11  2  0  0  0  0
 12 15  1  0  0  0  0
 15 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2735

> <DATABASE_NAME>
t3db

> <SMILES>
CCN(CC)CC(=O)NC1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)

> <INCHI_KEY>
NNJVILVZKWQKPM-UHFFFAOYSA-N

> <FORMULA>
C14H22N2O

> <MOLECULAR_WEIGHT>
234.3373

> <EXACT_MASS>
234.173213336

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.765610056988027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.842913359666667

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.775423132503192

> <JCHEM_PKA_STRONGEST_BASIC>
7.754504502964598

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
73.92960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lidocaine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2735

> <NAME>
Lidocaine

> <CAS>
137-58-6

> <SYNONYMS>
2-(Diethylamino)-2',6'-acetoxylidide; 2-(Diethylamino)-N-(2,6-dimethylphenyl)acetamide; After Burn Double Strength Gel; After Burn Double Strength Spray; After Burn Gel; After Burn Spray; Akten; alpha-diethylamino-2,6-dimethylacetanilide; Alphacaine; Anestacon; Anestacon Jelly; DermaFlex; Dilocaine; Esracaine; L-Caine; Laryng-O-Jet; Lidoderm; Lidoject-1; Lidoject-2; Lignocaine; Norwood Sunburn Spray; Solarcaine; Xylocaine; Xylocaine-MPF; Xylocard; Zilactin-L; Zingo; α-diethylamino-2,6-dimethylacetanilide

> <TYPES>
Organic Compound; Amine; Amide; Drug; Anti-Arrhythmia Agent; Anesthetic; Anesthetic, Local; Metabolite; Synthetic Compound; Voltage-Gated Sodium Channel Blocker

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