Mrv1718006281811002D          

 45 49  0  0  0  0            999 V2000
   -8.7354    2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8006    0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9361   -2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8006   -0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5371   -1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4801    1.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2223    1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7540    1.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2758    2.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3717    0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6572    0.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2283    0.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5138    0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849    0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    0.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415    0.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270    0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018    0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163    0.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3453    0.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0597    0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5752    0.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2526    0.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7110   -1.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4887    0.7206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0190    1.4876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4545    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1594   -0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2147    0.2913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9335    0.7702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0336    1.3386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0628    2.2964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2138    2.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0862    0.3081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4162   -2.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428    0.7206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7994    0.3081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559    0.7206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4874    0.3081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308    0.7206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7742    0.3081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3444   -0.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4844   -0.1043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7955    1.7661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1925    1.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 23  4  1  0  0  0  0
 23 22  1  0  0  0  0
 24  5  1  0  0  0  0
 25  6  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  2  0  0  0  0
 28 24  2  0  0  0  0
 28 27  1  0  0  0  0
 29 25  1  0  0  0  0
 30  8  1  0  0  0  0
 30 27  1  1  0  0  0
 29 30  1  0  0  0  0
 31  7  1  0  0  0  0
 31 26  1  0  0  0  0
 30 31  1  0  0  0  0
 32  1  1  0  0  0  0
 32  9  1  0  0  0  0
 26 32  1  0  0  0  0
 31 33  1  1  0  0  0
 34  2  1  0  0  0  0
 34 10  1  0  0  0  0
 35  3  1  0  0  0  0
 35 24  1  0  0  0  0
 36 11  1  0  0  0  0
 36 12  1  0  0  0  0
 37 13  1  0  0  0  0
 37 14  1  0  0  0  0
 38 15  1  0  0  0  0
 38 16  1  0  0  0  0
 39 17  1  0  0  0  0
 39 18  1  0  0  0  0
 40 19  1  0  0  0  0
 40 20  1  0  0  0  0
 41 21  1  0  0  0  0
 25 41  1  0  0  0  0
 42 28  1  0  0  0  0
 29 42  1  0  0  0  0
 25 43  1  1  0  0  0
 26 44  1  6  0  0  0
 29 45  1  1  0  0  0
M  END
> <DATABASE_ID>
DB14146

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CC[C@]2([H])OCCOCCOCCOCCOCCOCCOC

> <INCHI_IDENTIFIER>
InChI=1S/C31H49NO10/c1-32-9-8-30-27-23-4-5-24(35-3)28(27)42-29(30)25(6-7-31(30,33)26(32)22-23)41-21-20-40-19-18-39-17-16-38-15-14-37-13-12-36-11-10-34-2/h4-5,25-26,29,33H,6-22H2,1-3H3/t25-,26+,29-,30-,31+/m0/s1

> <INCHI_KEY>
RQHILGKAOIGUHU-XPLSERNMSA-N

> <FORMULA>
C31H49NO10

> <MOLECULAR_WEIGHT>
595.73

> <EXACT_MASS>
595.335646782

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
66.679582008479

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5R,13R,14S,17S)-14-(2,5,8,11,14,17-hexaoxanonadecan-19-yloxy)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-17-ol

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
0.9848003583333347

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.583189817127579

> <JCHEM_PKA_STRONGEST_BASIC>
8.921093037892701

> <JCHEM_POLAR_SURFACE_AREA>
106.54000000000003

> <JCHEM_REFRACTIVITY>
155.95139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,14S,17S)-14-(2,5,8,11,14,17-hexaoxanonadecan-19-yloxy)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-17-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14146

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Loxicodegol

$$$$