Mrv1909 07182219212D          

 25 27  0  0  0  0            999 V2000
   -2.0928    1.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    1.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    0.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820    2.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641    1.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651    1.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    0.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488    2.2646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101    2.2579    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4831    2.2580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488    3.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840   -0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985   -0.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842   -1.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863   -2.6774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743   -3.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371   -2.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7461   -2.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7461   -1.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383   -1.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    0.5753    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  9 12  2  0  0  0  0
  1  2  2  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
  2  3  1  0  0  0  0
 14 15  1  0  0  0  0
  3  6  2  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
  5  4  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 16 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
  8  9  1  0  0  0  0
 19 22  1  0  0  0  0
  9 10  1  0  0  0  0
 22 23  1  0  0  0  0
  4  1  1  0  0  0  0
 23 24  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003218

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN1C(=O)COC2=C(C=C(Cl)C=C12)C(=O)NC1CN2CCC1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C17H20ClN3O3.ClH/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21;/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23);1H

> <INCHI_KEY>
DBMKBKPJYAHLQP-UHFFFAOYSA-N

> <FORMULA>
C17H21Cl2N3O3

> <MOLECULAR_WEIGHT>
386.27

> <EXACT_MASS>
385.0959969

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.833687257439899

> <JCHEM_AVERAGE_POLARIZABILITY>
35.8891715905241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1-azabicyclo[2.2.2]octan-3-yl}-6-chloro-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide hydrochloride

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
0.6726900476666661

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.510593019459877

> <JCHEM_PKA_STRONGEST_BASIC>
7.700077800259052

> <JCHEM_POLAR_SURFACE_AREA>
61.88

> <JCHEM_REFRACTIVITY>
90.69119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-carbamoyl-5,5,7,7-tetramethyl-4H-thieno[2,3-c]pyran-2-yl}-1H-pyrazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003218

> <NAME>
Azasetron hydrochloride

> <DRUG_DRUGBANK_ID>
DB16837

> <DRUG_NAME>
Azasetron

> <CAS_NUMBER>
123040-16-4

> <UNII>
2BSS7XL60S

$$$$