Mrv0541 08221314152D          

 23 23  0  0  0  0            999 V2000
   -3.2690   -0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315    1.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4440   -0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4440    0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1155   -1.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7253    0.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -1.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966    0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688   -1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158   -0.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973    1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681   -0.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065    0.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940    0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071   -0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435    0.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    0.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315    0.1853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102   -0.1503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    0.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20 15  1  0  0  0  0
 21 18  2  0  0  0  0
 22 16  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000698

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H35NO2.ClH/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;1H

> <INCHI_KEY>
GUBNMFJOJGDCEL-UHFFFAOYSA-N

> <FORMULA>
C19H36ClNO2

> <MOLECULAR_WEIGHT>
345.948

> <EXACT_MASS>
345.243457108

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9892047125081724

> <JCHEM_AVERAGE_POLARIZABILITY>
37.960796258055865

> <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 hydrochloride

> <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>
29.540000000000003

> <JCHEM_REFRACTIVITY>
91.78269999999996

> <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>
DBSALT000698

> <NAME>
Dicyclomine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00804

> <DRUG_NAME>
Dicyclomine

> <CAS_NUMBER>
67-92-5

> <UNII>
CQ903KQA31

$$$$