1148
  Mrv0541 02231215172D          

 29 32  0  0  0  0            999 V2000
    6.6601   -0.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    0.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3507   -2.0851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0603   -2.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6315   -2.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0509   -3.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6219   -3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316   -3.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602   -1.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6506   -0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9600    1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9504    0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9600    2.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    2.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  2  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  2  0  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01148

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H25NO4/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

> <INCHI_KEY>
SPIUTQOUKAMGCX-UHFFFAOYSA-N

> <FORMULA>
C24H25NO4

> <MOLECULAR_WEIGHT>
391.4596

> <EXACT_MASS>
391.178358293

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.889394704831485

> <JCHEM_AVERAGE_POLARIZABILITY>
43.393929524942735

> <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

> <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>
113.51470000000002

> <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>
DB01148

> <SECONDARY_ACCESSION_NUMBERS>
APRD00972

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Flavoxate

> <SYNONYMS>
2-(1-piperidinyl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate; 2-piperidinoethyl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate; 2-piperidinoethyl 3-methylflavone-8-carboxylate; Flavoxate; Flavoxato; Flavoxatum; β-piperidinoethyl 3-methylflavone-8-carboxylate

> <PRODUCTS>
Apo-flavoxate; Flavoxate; Flavoxate Hydrochloride; PMS-flavoxate; Urispas; Urispas Tab 200mg

> <INTERNATIONAL_BRANDS>
Bladuril; Flavosert; Progut; Sawadaron; Uridron; Uripax; Uroxal

> <SALTS>
Flavoxate hydrochloride

$$$$