Mrv1652312081619472D          

 31 32  0  0  0  0            999 V2000
   -0.8302    3.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124    3.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821    2.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    1.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767    1.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340    1.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805   -0.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340   -0.5439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485   -0.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340   -1.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805   -1.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805   -2.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -3.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -3.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805   -4.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340   -3.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340   -3.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805   -5.0814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1963    1.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858    2.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445    3.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    2.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0748   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001390

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(O)=O.CCOC(=O)C1(CCN(CCC2=CC=C(N)C=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O2.H3O4P/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18;1-5(2,3)4/h3-11H,2,12-17,23H2,1H3;(H3,1,2,3,4)

> <INCHI_KEY>
FLQCEKVTYABVSH-UHFFFAOYSA-N

> <FORMULA>
C22H31N2O6P

> <MOLECULAR_WEIGHT>
450.472

> <EXACT_MASS>
450.191973724

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
40.44470157466388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate; phosphoric acid

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.6400087643333334

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.877914258147797

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
106.55170000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anileridine; phosphoric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001390

> <NAME>
Anileridine phosphate

> <DRUG_DRUGBANK_ID>
DB00913

> <DRUG_NAME>
Anileridine

> <CAS_NUMBER>
1976-75-6

> <UNII>
3584484N8V

$$$$