Mrv1909 09212115372D          

 25 25  0  0  0  0            999 V2000
   -0.2802    0.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802   -0.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -0.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994   -0.9145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6782   -0.4902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2719    0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093    0.8095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182    1.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398    2.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893    0.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884   -0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884    0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0985    1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8220    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8220   -0.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166   -0.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973   -0.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973   -1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736   -2.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994   -1.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182    0.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808    1.2851    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    0.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349    2.1561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    1.1847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
  5 11  1  1  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 17  5  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20  4  1  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  1  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 25 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003193

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO2.H3O4P/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3;1-5(2,3)4/h5-8,10-12,15H,4,9,13H2,1-3H3;(H3,1,2,3,4)/t15-,17+;/m0./s1

> <INCHI_KEY>
UYYDHBMJHNMKRC-KPVRICSOSA-N

> <FORMULA>
C17H26NO6P

> <MOLECULAR_WEIGHT>
371.37

> <EXACT_MASS>
371.149774559

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9756480710998205

> <JCHEM_AVERAGE_POLARIZABILITY>
30.919259736987115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <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>
29.54

> <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>
DBSALT003193

> <NAME>
Tilidine phosphate

> <DRUG_DRUGBANK_ID>
DB13787

> <DRUG_NAME>
Tilidine

> <CAS_NUMBER>
157163-65-0

> <UNII>
PJ7Z0WL915

$$$$