804
  Mrv0541 02231215012D          

 22 23  0  0  0  0            999 V2000
    4.5376   -0.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058    0.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4071   -0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607   -1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896   -1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2639    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1824   -0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607   -2.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896   -2.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958    0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144   -0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6711    0.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00804

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3

> <INCHI_KEY>
CURUTKGFNZGFSE-UHFFFAOYSA-N

> <FORMULA>
C19H35NO2

> <MOLECULAR_WEIGHT>
309.4867

> <EXACT_MASS>
309.266779369

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9892047125081724

> <JCHEM_AVERAGE_POLARIZABILITY>
37.516675343722724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl [1,1'-bi(cyclohexane)]-1-carboxylate

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
4.925893146666668

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.962051964023164

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
91.78269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00804

> <SECONDARY_ACCESSION_NUMBERS>
APRD00113

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dicyclomine

> <SYNONYMS>
2-(diethylamino)ethyl 1-cyclohexylcyclohexanecarboxylate; Bicyclohexyl-1-carboxylic acid 2-diethylamino-ethyl ester; Dicicloverina; Dicyclomine; Dicycloverin; Dicycloverine; Dicycloverinum

> <PRODUCTS>
Bentyl; Bentylol; Bentylol Dospan 30mg; Bentylol Inj 10mg/ml; Bentylol Tablet 10mg; Bentylol Tablet 20mg; Diclophen; Dicyclomine; Dicyclomine Cap 10mg; Dicyclomine HCl; Dicyclomine Hydrochloride; Dicyclomine Hydrochloride Injection USP; Dicyclomine Hydrochloride USP; Dicyclomine hydrochloride; Formulex Cap 10mg; Jamp-dicyclomine HCl; Protylol; Protylol Tab 20mg; Riva-dicyclomine; Spasmo Nil Tab; Viscerol Cap 10mg

> <INTERNATIONAL_BRANDS>
Byclomine; Di-Spaz; Dibent; Dilomine; Dyspas; Merbentyl

> <SALTS>
Dicyclomine hydrochloride

$$$$