3053755
  -OEChem-10051722053D

 37 40  0     1  0  0  0  0  0999 V2000
    4.9537   -1.3888   -0.6928 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967   -0.1200    1.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328    3.8895    0.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091    2.0475    0.7014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632   -1.4682   -0.5692 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2806    0.2015   -0.9116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3217    0.6235    0.5628 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1360    0.5187   -1.4008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7066   -1.2647   -1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270    0.3313    1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.0453   -1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381   -1.1260    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580   -0.1170   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309    2.7386   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359   -0.3826    0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993   -2.8467   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407   -0.4284   -0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754   -0.9680    1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -1.0074   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480   -1.2782    1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877    0.8186   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676    0.1407   -2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003   -1.4867   -2.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006   -1.9577   -0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610    1.0030    0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596    0.5214    2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    2.4807   -2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575    2.3168   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074   -1.7987    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683   -1.2521    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123    2.5108    1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604   -3.5711   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946   -3.0852   -1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293   -2.9849   -0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998   -0.2160   -1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233   -1.1834    2.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706   -1.7312    1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09187

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MJRPHRMGEKCADU-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$