483
  Mrv0541 02231214432D          

 39 36  0  0  0  0            999 V2000
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    8.0804   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.4438    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.2239   -1.4438    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4438    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.3659    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0791   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6515   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3646   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9384   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    0.7103    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
   10.3552    2.1682    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    9.6449   -2.7290    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  CHG  6   4   1   5   1   6   1  37  -1  38  -1  39  -1
M  END
> <DATABASE_ID>
DB00483

> <DATABASE_NAME>
drugbank

> <SMILES>
[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C30H60N3O3.3HI/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9;;;/h19-21H,10-18,22-27H2,1-9H3;3*1H/q+3;;;/p-3

> <INCHI_KEY>
REEUVFCVXKWOFE-UHFFFAOYSA-K

> <FORMULA>
C30H60I3N3O3

> <MOLECULAR_WEIGHT>
891.5291

> <EXACT_MASS>
891.176873061

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.0000000000027605

> <JCHEM_AVERAGE_POLARIZABILITY>
63.426374264272525

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{2,3-bis[2-(triethylazaniumyl)ethoxy]phenoxy}ethyl)triethylazanium triiodide

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-7.719572671415237

> <ALOGPS_LOGS>
-8.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
3

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
-4.492952460666955

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
189.98309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.65e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00483

> <SECONDARY_ACCESSION_NUMBERS>
APRD00712

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Gallamine triethiodide

> <SYNONYMS>
Gallamin triethiodid; Gallamine triethiodide; Gallamini Triethiodidum; Triéthiodure de Gallamine; Trietioduro de galamina

> <PRODUCTS>
Flaxedil Inj 20mg/ml

> <INTERNATIONAL_BRANDS>
Flaxedil; Myraxan; Sincurarina; Tricuran

$$$$