Mrv1652306231722452D          

 24 27  0  0  1  0            999 V2000
    2.2581    0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717    0.5641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8760   -0.3738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6989   -0.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389    0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811   -0.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050    1.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797    1.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561    1.6719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7332    1.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931    0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523    0.1662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853   -0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741    0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117   -0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605   -0.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6981   -1.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869   -0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3382   -0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6006    0.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    2.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    1.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 11 23  1  6  0  0  0
  8 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13606

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22+/m0/s1

> <INCHI_KEY>
ZQHYKVKNPWDQSL-KNXBSLHKSA-N

> <FORMULA>
C22H27NO

> <MOLECULAR_WEIGHT>
321.464

> <EXACT_MASS>
321.209264493

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.923368726744044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-4-ol

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
4.076500210849055

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.964461745785233

> <JCHEM_PKA_STRONGEST_BASIC>
10.85511501826945

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
100.04870000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-4-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13606

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phenazocine

$$$$