AD8
  Mrv0541 02241213222D          

 21 24  0  0  0  0            999 V2000
    0.0218   -1.6798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457   -2.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907   -2.9493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -2.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892   -2.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072   -0.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    0.3827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4282    0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    1.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923    0.7993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2433    0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923    1.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    1.9204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9788    1.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788    0.7993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0568    0.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    2.5043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433    0.9486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  9  7  1  6  0  0  0
  8  7  2  0  0  0  0
 18 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10  9  1  0  0  0  0
 10 18  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 17 16  1  0  0  0  0
 13 19  1  1  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 16 20  1  6  0  0  0
 13 15  1  0  0  0  0
  9 11  1  0  0  0  0
 18 17  1  0  0  0  0
 18 21  1  1  0  0  0
M  END
> <DATABASE_ID>
DB07342

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C12CC3([H])CC([H])(C1)CC(C2)(C3)C(=O)CN1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2O/c18-14(9-17-2-1-16-10-17)15-6-11-3-12(7-15)5-13(4-11)8-15/h1-2,10-13H,3-9H2/t11-,12+,13-,15-

> <INCHI_KEY>
BBCQJSMDKDHVKG-BVMXXOESSA-N

> <FORMULA>
C15H20N2O

> <MOLECULAR_WEIGHT>
244.3321

> <EXACT_MASS>
244.157563272

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3484594120763968

> <JCHEM_AVERAGE_POLARIZABILITY>
26.899612910178632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1H-imidazol-1-yl)-1-[(3R,5S,7s)-adamantan-1-yl]ethan-1-one

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.489182693

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.920384367315474

> <JCHEM_PKA_STRONGEST_BASIC>
6.728210724157628

> <JCHEM_POLAR_SURFACE_AREA>
34.89

> <JCHEM_REFRACTIVITY>
69.2898

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07342

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethanone

$$$$