924
  Mrv1909 09061915302D          

 33 36  0  0  0  0            999 V2000
    1.6334   -0.0626    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7768   -1.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201   -1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335   -1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624   -0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7768   -0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479   -0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7037   -2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1893   -3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   -3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249   -1.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   -1.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -2.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616   -2.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9133   -1.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6404   -1.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968   -2.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568   -2.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459    0.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209   -0.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045   -0.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099    0.3498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9190    0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    1.5873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9190    1.1748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5099    1.1748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2045    2.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334    1.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244    1.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388    0.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244   -0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244   -0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 22 23  1  0  0  0  0
 23 32  1  6  0  0  0
 22 24  1  0  0  0  0
 25 28  1  6  0  0  0
 26 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 29  1  1  0  0  0
 27 25  1  0  0  0  0
 23 27  1  0  0  0  0
 27 30  1  1  0  0  0
 32 31  1  0  0  0  0
 32 33  2  0  0  0  0
 24  1  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DBMET02774

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+](C)(CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12)C1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H29NO6/c1-27(2,25-23(30)21(28)22(29)24(33-25)26(31)32)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14,21-25,28-30H,7,15H2,1-2H3/p+1/t21-,22-,23+,24-,25?/m0/s1

> <INCHI_KEY>
DJRZMHSVTCVTFB-WIPJLNJESA-O

> <FORMULA>
C26H30NO6

> <MOLECULAR_WEIGHT>
452.526

> <EXACT_MASS>
452.20676411

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
47.73148416068513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-N,N-dimethyl-N-(3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylidene}propyl)oxan-2-aminium

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
-1.6430109694717472

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.406788125452055

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4004073636297

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7393541529614587

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
146.0669000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-N,N-dimethyl-N-(3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylidene}propyl)oxan-2-aminium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02774

> <NAME>
Cyclobenzaprine N+-Glucuronide

$$$$