454
  Mrv0541 02231214412D          

 18 19  0  0  0  0            999 V2000
    2.8876    1.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558    1.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -1.3491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -0.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -0.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -0.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -0.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    0.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    1.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -2.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138    1.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323    0.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458    2.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644    1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211    1.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2795

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3

> <INCHI_KEY>
XADCESSVHJOZHK-UHFFFAOYSA-N

> <FORMULA>
C15H21NO2

> <MOLECULAR_WEIGHT>
247.3327

> <EXACT_MASS>
247.157228921

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.088457270759086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 1-methyl-4-phenylpiperidine-4-carboxylate

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.455800395999999

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.159623182152663

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
72.4837

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meperidine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2795

> <NAME>
Meperidine

> <CAS>
57-42-1

> <SYNONYMS>
Demerol; Dolantin; Dolcontral; Dolosal; Dolsin; Isonipecaïne; Lydol; Mialgin; Pethidin; Péthidine; Pethidine dbl; Pethidinum; Petidin; Petidina; Petydyna; Sauteralgyl; Spasmedal; Spasmodolin

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Adjuvant, Anesthesia; Analgesic; Analgesic, Opioid; Narcotic; Opiate Agonist; Adjuvant; Metabolite; Synthetic Compound

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