Mrv0541 08221314512D          

 27 27  0  0  0  0            999 V2000
   -3.1245    4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104   -0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854   -0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100    3.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    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  2  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
 12 11  3  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  3  1  0  0  0  0
 23  4  1  0  0  0  0
 23 17  1  0  0  0  0
 24 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26 18  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000430

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H31NO3.ClH/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20;/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3;1H

> <INCHI_KEY>
SWIJYDAEGSIQPZ-UHFFFAOYSA-N

> <FORMULA>
C22H32ClNO3

> <MOLECULAR_WEIGHT>
393.947

> <EXACT_MASS>
393.207071602

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9831553862797817

> <JCHEM_AVERAGE_POLARIZABILITY>
41.68517749132042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.438075326666665

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.532723093750468

> <JCHEM_PKA_STRONGEST_BASIC>
8.766932159788546

> <JCHEM_POLAR_SURFACE_AREA>
49.77000000000001

> <JCHEM_REFRACTIVITY>
105.26229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000430

> <NAME>
Oxybutynin chloride

> <DRUG_DRUGBANK_ID>
DB01062

> <DRUG_NAME>
Oxybutynin

> <CAS_NUMBER>
1508-65-2

> <UNII>
L9F3D9RENQ

$$$$