1400
  Mrv0541 02231215282D          

 16 16  0  0  0  0            999 V2000
   19.1051  -10.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8217   -9.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1086  -11.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3921   -9.8782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5348  -10.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8217  -11.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6789  -10.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5348  -11.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2514   -9.8748    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.9623   -9.8816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6789  -11.1194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2317   -9.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8605   -9.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7348  -10.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2526  -10.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9623   -9.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
  6  8  1  0  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_ID>
DB01400

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
ALWKGYPQUAPLQC-UHFFFAOYSA-N

> <FORMULA>
C12H19N2O2

> <MOLECULAR_WEIGHT>
223.2915

> <EXACT_MASS>
223.144652862

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.07960658451785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-2.2459823888050785

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
75.2818

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01400

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Neostigmine

> <SYNONYMS>
(m-Hydroxyphenyl)trimethylammonium dimethylcarbamate; 3-Trimethylammoniumphenyl N,N-dimethylcarbamate; Eustigmin; Eustigmine; m-Trimethylammoniumphenyldimethylcarbamate; Neostigmina

> <PRODUCTS>
Bloxiverz; Neostigmine; Neostigmine Methylsuflate; Neostigmine Methylsulfate; Neostigmine Methylsulfate Inj 0.5mg/ml USP; Neostigmine Methylsulfate Inj 1mg/ml USP; Neostigmine Methylsulfate Injection; Neostigmine Methylsulfate Injection Sdz; Neostigmine Methylsulfate Injection USP; Neostigmine Methylsulfate Injection, USP; Neostigmine Omega; Neostigmine methylsulfate; PMS-neostigmine Methylsulfate Inj 0.5mg/ml; PMS-neostigmine Methylsulfate Inj 1mg/ml; Prevduo; Prostigmin; Prostigmin Inj 1:1000 USP; Prostigmin Inj 1:2000 USP; Prostigmin Inj 1:400 USP

> <INTERNATIONAL_BRANDS>
Vagostigmin

> <SALTS>
Neostigmine bromide; Neostigmine methylsulfate

$$$$