Mrv0541 08221314502D          

 22 21  0  0  0  0            999 V2000
   -1.4736   -2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881   -1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    2.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552    1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843    0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698   -0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591   -1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736   -1.8305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    1.8820    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0447   -1.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591   -0.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6787   -0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162    0.1191    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4412    0.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4412   -0.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662    0.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4412    0.1191    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  2  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  2  0  0  0  0
 22 21  1  0  0  0  0
M  CHG  2  14   1  18  -1
M  END
> <DATABASE_ID>
DBSALT000128

> <DATABASE_NAME>
drugbank

> <SMILES>
COS([O-])(=O)=O.CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N2O2.CH4O4S/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;1-5-6(2,3)4/h6-9H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1

> <INCHI_KEY>
OSZNNLWOYWAHSS-UHFFFAOYSA-M

> <FORMULA>
C13H22N2O6S

> <MOLECULAR_WEIGHT>
334.389

> <EXACT_MASS>
334.119857136

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.113290164477135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium methyl sulfate

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-2.2459823888050785

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
75.2818

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000128

> <NAME>
Neostigmine methylsulfate

> <DRUG_DRUGBANK_ID>
DB01400

> <DRUG_NAME>
Neostigmine

> <CAS_NUMBER>
51-60-5

> <UNII>
98IMH7M386

$$$$