Mrv0541 02231216222D          

 39 44  0  0  1  0            999 V2000
    0.1921    2.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171    2.8931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248    2.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574    1.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383    0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807    0.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106   -0.7251    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6250   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395   -0.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7684   -0.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4829   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1974   -0.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9119   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6263   -0.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3408   -1.1376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0945   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2660    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6465   -1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4715   -1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8840   -2.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4715   -2.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6465   -2.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2340   -2.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4270   -1.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8139   -2.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230   -1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    0.1376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9397   -0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690   -1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824   -0.8232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1531   -1.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631   -0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076    0.4782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1994    1.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075    1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151    0.7469    0.0000 C   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  2  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  1  0  0  0  0
 10 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 36 35  1  1  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  2  0  0  0  0
  6 39  1  0  0  0  0
 30 39  1  1  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_ID>
DB02673

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C2C=[N+](CCCCCCCCN3C(=O)C4=CC=CC=C4C3=O)CC[C@]34C=C[C@@H](O)C[C@H]3OC1=C24

> <INCHI_IDENTIFIER>
InChI=1S/C32H37N2O5/c1-38-26-13-12-22-21-33(19-16-32-15-14-23(35)20-27(32)39-29(26)28(22)32)17-8-4-2-3-5-9-18-34-30(36)24-10-6-7-11-25(24)31(34)37/h6-7,10-15,21,23,27,35H,2-5,8-9,16-20H2,1H3/q+1/t23-,27-,32-/m1/s1

> <INCHI_KEY>
InChIKey=VLGAHTYYCHWLNI-YYKZIPJASA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
60.363672536175685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
529.270247304

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C32H37N2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,12R,14S)-4-[8-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)octyl]-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-4,6,8,10(17),15-pentaen-4-ium

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
0.7551909491949215

> <ALOGPS_LOGS>
-6.76

> <JCHEM_MASS>
529.6466

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.810297607827334

> <JCHEM_PKA_STRONGEST_BASIC>
-2.881775826336325

> <JCHEM_POLAR_SURFACE_AREA>
79.08

> <JCHEM_REFRACTIVITY>
163.56809999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.86e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,12R,14S)-4-[8-(1,3-dioxoisoindol-2-yl)octyl]-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-4,6,8,10(17),15-pentaen-4-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02673

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4ar,6s,8ar)-11-[8-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Octyl]-6-Hydroxy-3-Methoxy-5,6,9,10-Tetrahydro-4ah-[1]Benzofuro[3a,3,2-Ef][2]Benzazepin-11-Ium

$$$$