Mrv1909 12141920402D          

 39 44  0  0  0  0            999 V2000
   -3.3349    3.8112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0436    3.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    2.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    3.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349    4.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436    2.5795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6594    2.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349    2.1612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3225    1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5091    1.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594    0.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1715   -0.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4728    0.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8098   -0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330    1.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429    2.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337    1.3711    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7320    1.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228    0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788    0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879   -0.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -0.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -1.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -1.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098   -2.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0784   -2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696   -3.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116   -2.8584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760   -1.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7306   -4.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598   -3.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013   -3.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5549   -4.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3683   -4.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8098   -3.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263   -3.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  4  2  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  6  0  0  0
  9 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 31  1  0  0  0  0
 29 31  1  0  0  0  0
 29 35  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  1  0  0  0  0
 30 34  1  0  0  0  0
 30 33  2  0  0  0  0
 34 36  1  0  0  0  0
 34 35  2  0  0  0  0
 35 39  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  CHG  1  20   1
M  END
> <DATABASE_ID>
DB02673

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C2C=[N+](CCCCCCCCN3C(=O)C4=C(C=CC=C4)C3=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-/m0/s1

> <INCHI_KEY>
VLGAHTYYCHWLNI-BHRZLAGCSA-N

> <FORMULA>
C32H37N2O5

> <MOLECULAR_WEIGHT>
529.6466

> <EXACT_MASS>
529.270247304

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999846563374

> <JCHEM_AVERAGE_POLARIZABILITY>
60.36490537558042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,12S,14R)-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_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.810297607827332

> <JCHEM_PKA_STRONGEST_BASIC>
-2.881775826336325

> <JCHEM_POLAR_SURFACE_AREA>
79.08

> <JCHEM_REFRACTIVITY>
163.5681

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.86e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1'S,2'S,4'R,8'S,9'S,11'S,12'R,13'S)-12'-fluoro-11'-hydroxy-9',13'-dimethyl-16'-oxo-5',7'-dioxaspiro[cyclopentane-1,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-14',17'-dien-8'-yl]-2-oxoethyl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02673

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01601

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4aS,6R,8aS)-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

$$$$