Mrv1652309111717372D          

 24 26  0  0  0  0            999 V2000
   -3.6203   -0.0716    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002566

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.O=C1C=C(OC2=C(C=CC=C12)C1=CC=CC=C1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17NO3.ClH/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14;/h1-8,13H,9-12H2;1H

> <INCHI_KEY>
OQZQSRICUOWBLW-UHFFFAOYSA-N

> <FORMULA>
C19H18ClNO3

> <MOLECULAR_WEIGHT>
343.81

> <EXACT_MASS>
343.0975211

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.768550303819296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(morpholin-4-yl)-8-phenyl-4H-chromen-4-one hydrochloride

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.4126344570000002

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.946079782377975

> <JCHEM_PKA_STRONGEST_BASIC>
-2.807136267498759

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
98.50410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(morpholin-4-yl)-8-phenylchromen-4-one hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002566

> <NAME>
LY-294002 hydrochloride

> <DRUG_DRUGBANK_ID>
DB02656

> <DRUG_NAME>
LY-294002

$$$$