51-83-2
  Mrv0541 08151317392D          

 11  9  0  0  0  0            999 V2000
    0.4125    0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2860    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.2863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.0000    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>
DB00411

> <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>
InChIKey=AIXAANGOTKPUOY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.016047429289113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
182.082205441

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H15ClN2O2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.55

> <JCHEM_LOGP>
-4.554689286138412

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MASS>
182.649

> <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>
lentine chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00411

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Carbachol

> <SYNONYMS>
Carbachol chloride; Carbamylcholine; Choline carbamate chloride; Choline chlorine carbamate; Karbachol; Karbamoylcholin chlorid

> <BRANDS>
Carbastat; Carboptic; Isopto Carbachol; Miostat; Mioticol

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