Mrv0541 08221314172D          

 30 32  0  0  0  0            999 V2000
    1.3550    2.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -4.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840    0.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -3.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -3.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    2.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    2.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -2.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -2.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -1.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    2.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550    0.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    2.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    0.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    2.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -2.5177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    3.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173   -0.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -0.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    0.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 16 15  1  0  0  0  0
 17  1  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 20  1  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 21  2  0  0  0  0
 27 24  2  0  0  0  0
 28 16  1  0  0  0  0
 28 24  1  0  0  0  0
 29 22  1  0  0  0  0
 29 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000407

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC1=C(OC2=C(C=CC=C2C(=O)OCCN2CCCCC2)C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25NO4.ClH/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25;/h2,4-5,8-12H,3,6-7,13-16H2,1H3;1H

> <INCHI_KEY>
XOEVKNFZUQEERE-UHFFFAOYSA-N

> <FORMULA>
C24H26ClNO4

> <MOLECULAR_WEIGHT>
427.921

> <EXACT_MASS>
427.155036032

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.889394704831485

> <JCHEM_AVERAGE_POLARIZABILITY>
43.88707357014085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate hydrochloride

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
4.235423206

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.905318620392549

> <JCHEM_POLAR_SURFACE_AREA>
55.84

> <JCHEM_REFRACTIVITY>
113.51469999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000407

> <NAME>
Flavoxate hydrochloride

> <DRUG_DRUGBANK_ID>
DB01148

> <DRUG_NAME>
Flavoxate

> <CAS_NUMBER>
3717-88-2

> <UNII>
9C05J6089W

$$$$