Mrv1572010161515422D          

 20 23  0  0  0  0            999 V2000
   -2.1450   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998    1.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
  2 16  1  0  0  0  0
  7 17  1  0  0  0  0
  9 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB09187

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCC23NC(=O)CC(C2C1)C1=CC(Cl)=CC=C1O3

> <INCHI_IDENTIFIER>
InChI=1S/C15H17ClN2O2/c1-18-5-4-15-12(8-18)10(7-14(19)17-15)11-6-9(16)2-3-13(11)20-15/h2-3,6,10,12H,4-5,7-8H2,1H3,(H,17,19)

> <INCHI_KEY>
MJRPHRMGEKCADU-UHFFFAOYSA-N

> <FORMULA>
C15H17ClN2O2

> <MOLECULAR_WEIGHT>
292.76

> <EXACT_MASS>
292.0978555

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
30.05259116274891

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.0¹,¹⁰.0³,⁸]heptadeca-3,5,7-trien-16-one

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.8980968531148756

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.203098532778041

> <JCHEM_PKA_STRONGEST_BASIC>
8.277400325633845

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
75.95100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.0¹,¹⁰.0³,⁸]heptadeca-3,5,7-trien-16-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09187

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lortalamine

> <SYNONYMS>
Lortalamine

$$$$