Mrv1718009151814022D          

 23 26  0  0  0  0            999 V2000
   -2.7795    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750    1.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269    1.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223    1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    1.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777    2.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    3.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732    2.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452    1.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    1.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007    0.5016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   -0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559   -0.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926   -1.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174   -1.5992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653   -0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550   -2.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681   -3.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795   -2.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6 11  1  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
  1  3  1  0  0  0  0
 12 13  2  0  0  0  0
  2  4  1  0  0  0  0
 12 14  1  0  0  0  0
  3  5  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
  2  9  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 10  1  0  0  0  0
 18 21  1  0  0  0  0
 10  8  1  0  0  0  0
 21 22  1  0  0  0  0
  8  9  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06345

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N1CCC(CC1)NC(=O)NC12CC3CC(CC(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H29N3O2/c1-12(22)21-4-2-16(3-5-21)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-11H2,1H3,(H2,19,20,23)

> <INCHI_KEY>
HUDQLWBKJOMXSZ-UHFFFAOYSA-N

> <FORMULA>
C18H29N3O2

> <MOLECULAR_WEIGHT>
319.449

> <EXACT_MASS>
319.225977186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.238350216936354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1-acetylpiperidin-4-yl)-3-(adamantan-1-yl)urea

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
0.4286251479999995

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.076107260504699

> <JCHEM_PKA_STRONGEST_BASIC>
0.3341514387405481

> <JCHEM_POLAR_SURFACE_AREA>
61.440000000000005

> <JCHEM_REFRACTIVITY>
88.27509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(1-acetylpiperidin-4-yl)-3-(adamantan-1-yl)urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06345

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AR-9281

> <SYNONYMS>
APAU

$$$$