Mrv1652310211602332D          

 28 32  0  0  0  0            999 V2000
    4.0678    2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350    1.8058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6485    0.9854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8478    0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541   -0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612   -0.1604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6605   -0.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668   -1.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739   -1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746   -0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682    0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068    0.8089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898    0.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463   -0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709   -0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827    0.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362   -0.1513    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8555    1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4715    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334    1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6564    1.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1175    1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7556    0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9326    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888    2.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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  2  0  0  0  0
  6 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 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
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  6  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12830

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)[C@]1(CC[C@@]2(CC1)OCCC1=C2NC2=CC=C(F)C=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H27FN2O/c1-27(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(25)8-9-21(20)26-22/h3-9,16,26H,10-15H2,1-2H3/t23-,24-

> <INCHI_KEY>
CSMVOZKEWSOFER-RQNOJGIXSA-N

> <FORMULA>
C24H27FN2O

> <MOLECULAR_WEIGHT>
378.491

> <EXACT_MASS>
378.21074166

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
42.810516660267524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1r,4r)-6'-fluoro-N,N-dimethyl-4-phenyl-4',9'-dihydro-3'H-spiro[cyclohexane-1,1'-pyrano[3,4-b]indole]-4-amine

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
4.7436851953333345

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.94614954696462

> <JCHEM_PKA_STRONGEST_BASIC>
9.919812245991318

> <JCHEM_POLAR_SURFACE_AREA>
28.259999999999998

> <JCHEM_REFRACTIVITY>
110.91739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1r,4r)-6'-fluoro-N,N-dimethyl-4-phenyl-4',9'-dihydro-3'H-spiro[cyclohexane-1,1'-pyrano[3,4-b]indole]-4-amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12830

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Cebranopadol

> <SYNONYMS>
Cebranopadol

$$$$