Mrv1909 09212115362D          

 21 21  0  0  0  0            999 V2000
   -0.2496   -0.1706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4458   -0.6011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2598    0.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    0.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719   -0.1808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356    0.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203    1.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    0.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121    1.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126    0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477    0.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649    1.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477   -1.3273    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  6  0  0  0
  2  5  1  6  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8 13  1  0  0  0  0
  9  1  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12  5  1  0  0  0  0
 13  9  1  0  0  0  0
 14  4  2  0  0  0  0
 15  4  1  0  0  0  0
 16 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  2  0  0  0  0
 19 14  1  0  0  0  0
 20 19  2  0  0  0  0
  8  6  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002956

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO2.ClH/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;1H/t15-,17+;/m1./s1

> <INCHI_KEY>
MUWDJVKYGSDUSH-KALLACGZSA-N

> <FORMULA>
C17H24ClNO2

> <MOLECULAR_WEIGHT>
309.83

> <EXACT_MASS>
309.1495567

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9756480710998205

> <JCHEM_AVERAGE_POLARIZABILITY>
30.801448314357703

> <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 hydrochloride

> <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>
sulbenicillin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002956

> <NAME>
Tilidine hydrochloride

> <DRUG_DRUGBANK_ID>
DB13787

> <DRUG_NAME>
Tilidine

> <CAS_NUMBER>
27591-69-1

> <UNII>
4YI72J28N9

$$$$