[NO NAME]
  Mrv0541 04101209562D          
Created with ChemWriter - http://chemwriter.com
 38 36  0  0  0  0            999 V2000
    1.2964   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -0.2041    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4714    0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911    0.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7764    0.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1889    0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7764   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389    0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514    0.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139    0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014   -0.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014    0.8574    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5389   -1.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -5.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216   -4.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -3.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841   -3.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -4.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841   -5.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534   -4.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -3.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -5.0119    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5716   -2.8685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -4.1545    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    6.7886   -3.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2011   -4.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7886   -4.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9636   -4.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511   -4.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9636   -3.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7261   -4.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136   -4.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136   -3.3560    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5511   -5.4994    0.0000 O   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 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
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 21 27  1  0  0  0  0
 29 30  2  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  2  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 32 38  1  0  0  0  0
M  CHG  5   2   1  16  -1  26  -1  28   2  37  -1
M  END
> <DATABASE_ID>
DB01401

> <DATABASE_NAME>
drugbank

> <SMILES>
[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/3C7H6O3.C5H14NO.Mg/c3*8-6-4-2-1-3-5(6)7(9)10;1-6(2,3)4-5-7;/h3*1-4,8H,(H,9,10);7H,4-5H2,1-3H3;/q;;;+1;+2/p-3

> <INCHI_KEY>
FQCQGOZEWWPOKI-UHFFFAOYSA-K

> <FORMULA>
C26H29MgNO10

> <MOLECULAR_WEIGHT>
539.814

> <EXACT_MASS>
539.164188051

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999938971941581

> <JCHEM_AVERAGE_POLARIZABILITY>
12.375902008425783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) (2-hydroxyethyl)trimethylazanium tris(2-hydroxybenzoate)

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
1.977263402333333

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.228682517040584

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7897391795725692

> <JCHEM_PKA_STRONGEST_BASIC>
-6.285929432184691

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
46.132200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01401

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Choline magnesium trisalicylate

> <INTERNATIONAL_BRANDS>
Tricosal; Trilisate

$$$$