Mrv1718007041817282D          

 11  9  0  0  0  0            999 V2000
    0.7145   -0.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.0551    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1435    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.4676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    1.9642    0.0000 Cl  0  5  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  2   2   1  11  -1
M  END
> <DATABASE_ID>
DBSALT002764

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].C[N+](C)(C)CCOC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2O2.ClH/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);1H

> <INCHI_KEY>
AIXAANGOTKPUOY-UHFFFAOYSA-N

> <FORMULA>
C6H15ClN2O2

> <MOLECULAR_WEIGHT>
182.649

> <EXACT_MASS>
182.082205441

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
16.01604742928912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(trimethylazaniumyl)ethyl carbamate chloride

> <ALOGPS_LOGP>
-3.55

> <JCHEM_LOGP>
-4.554689286138412

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.226035634583454

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
50.022200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbachol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002764

> <NAME>
Carbamoylcholine chloride

> <DRUG_DRUGBANK_ID>
DB00411

> <DRUG_NAME>
Carbachol

> <CAS_NUMBER>
51-83-2

> <UNII>
8Y164V895Y

$$$$