Mrv1572004221606272D          

 27 29  0  0  1  0            999 V2000
    1.6264   -0.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846   -2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699    0.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298    1.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323    0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922    1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494    0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059    0.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1015   -1.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4386   -0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672    0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -0.1527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5435    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072    0.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480   -0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443    0.7852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9243   -1.2606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3794    0.2452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563   -1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6599    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -0.4129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160    1.5681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 16  1  1  6  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 17 10  1  0  0  0  0
 18  8  1  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 19 15  2  0  0  0  0
 20 15  1  0  0  0  0
 20 18  2  0  0  0  0
 21 14  1  0  0  0  0
 21 16  1  0  0  0  0
 22  2  1  6  0  0  0
 22 11  1  0  0  0  0
 22 16  1  0  0  0  0
 22 20  1  0  0  0  0
 23 12  1  0  0  0  0
 23 13  1  0  0  0  0
 23 21  1  0  0  0  0
 24 19  1  0  0  0  0
 16 26  1  6  0  0  0
 21 27  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM020142

> <DATABASE_NAME>
chemdb

> <SMILES>
Br.[H][C@@]12CC3=C(C=C(O)C=C3)[C@@](C)(CCN1CCC1=CC=CC=C1)[C@]2([H])C

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO.BrH/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;1H/t16-,21+,22+;/m1./s1

> <INCHI_KEY>
MNMGNPZLUMHSKK-UTUAMNFXSA-N

> <FORMULA>
C22H28BrNO

> <MOLECULAR_WEIGHT>
402.376

> <EXACT_MASS>
401.135428

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.06193514874066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,9S,13S)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.0²,⁷]trideca-2(7),3,5-trien-4-ol hydrobromide

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
4.07650021084905

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.964461745785234

> <JCHEM_PKA_STRONGEST_BASIC>
10.855115018269457

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
100.04869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9S,13S)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.0²,⁷]trideca-2(7),3,5-trien-4-ol hydrobromide

> <JCHEM_VEBER_RULE>
1

> <NAME>
(+)-Phenazocine hydrobromide

> <CAS>
63903-74-2

$$$$