Mrv1909 09212115392D          

 20 21  0  0  0  0            999 V2000
    0.0808   -0.4414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7668   -0.8650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4878   -0.4545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644   -0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7668   -1.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895   -2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400   -1.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400   -0.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916    0.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    0.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501    0.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -0.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0644    0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0644   -0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566   -0.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  6  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  1 10  1  1  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
  1 15  1  6  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13787

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)[C@@]1(CCC=C[C@H]1N(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17+/m1/s1

> <INCHI_KEY>
WDEFBBTXULIOBB-WBVHZDCISA-N

> <FORMULA>
C17H23NO2

> <MOLECULAR_WEIGHT>
273.376

> <EXACT_MASS>
273.172878985

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9756480710998205

> <JCHEM_AVERAGE_POLARIZABILITY>
30.749627732173963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (1S,2R)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.354598059333333

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.602759823175465

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
82.16450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-10-{[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13787

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tilidine

> <SYNONYMS>
Tilidate; Tilidine

> <SALTS>
Tilidine fumarate; Tilidine hydrochloride; Tilidine hydrochloride hemihydrate; Tilidine phosphate

$$$$