Mrv1572004221604072D          

 17 16  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
    3.8520    0.0000    0.0000 Br  0  5  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
M  CHG  2  14   1  17  -1
M  END
> <DATABASE_ID>
DBSALT001191

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
LULNWZDBKTWDGK-UHFFFAOYSA-M

> <FORMULA>
C12H19BrN2O2

> <MOLECULAR_WEIGHT>
303.2

> <EXACT_MASS>
302.062991

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <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 bromide

> <ALOGPS_LOGP>
-2.45

> <JCHEM_LOGP>
-2.2459823888050785

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
75.2818

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neostigmine bromide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001191

> <NAME>
Neostigmine bromide

> <DRUG_DRUGBANK_ID>
DB01400

> <DRUG_NAME>
Neostigmine

> <CAS_NUMBER>
114-80-7

> <UNII>
005SYP50G5

$$$$