51-83-2
  Mrv1718007041817252D          

 10  9  0  0  0  0            999 V2000
    0.6554   -0.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -0.1973    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0845    0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574    0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824   -0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590   -0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736   -0.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880   -0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026   -0.6098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    0.6276    0.0000 O   0  0  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  1   2   1
M  END
> <DATABASE_ID>
DB00411

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
VPJXQGSRWJZDOB-UHFFFAOYSA-O

> <FORMULA>
C6H15N2O2

> <MOLECULAR_WEIGHT>
147.1955

> <EXACT_MASS>
147.113352734

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.01604742928912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(trimethylazaniumyl)ethyl carbamate

> <ALOGPS_LOGP>
-2.95

> <JCHEM_LOGP>
-4.554689286138412

> <ALOGPS_LOGS>
-2.41

> <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>
7.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbamyl-choline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00411

> <SECONDARY_ACCESSION_NUMBERS>
APRD00845; DB02487

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Carbamoylcholine

> <SYNONYMS>
Carbacholine; carbacol; Carbamylcholine; Choline carbamate

> <PRODUCTS>
Carbachol; Carbachol Injection Liq Sc 0.25mg/ml; Carbachol Intraocular Solution 0.01%; Carbachol Tab 2mg; Carbastat; Isopto Carbachol; Isopto Carbachol 1.5%; Isopto Carbachol 3%; Miostat; Miostat Ophthalmic Liq 0.01%

> <INTERNATIONAL_BRANDS>
Carboptic; Mioticol

> <SALTS>
Carbamoylcholine chloride

$$$$