Mrv1652310211602122D          

 30 34  0  0  1  0            999 V2000
    3.9297    1.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848    2.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633    2.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867    1.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531    0.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599   -0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133   -0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313   -1.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651   -1.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822   -2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654   -1.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -2.0263    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3941   -0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624    0.9268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5174    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -0.9270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9667   -0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   -0.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9667    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597    0.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029    1.1983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380    1.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299    1.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4867    0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517   -0.0749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099   -0.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547    1.8719    0.0000 Cl  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
 16 15  1  1  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 15  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 21 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 21 29  1  1  0  0  0
  4 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12782

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@]1(C[C@@H]2CC[C@H](C1)N2C(C1=CC=CC=C1Cl)C1=CC=CC=C1Cl)C1=NC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H23Cl2N3O/c25-20-8-3-1-6-18(20)22(19-7-2-4-9-21(19)26)29-16-10-11-17(29)15-24(30,14-16)23-27-12-5-13-28-23/h1-9,12-13,16-17,22,30H,10-11,14-15H2/t16-,17+,24-

> <INCHI_KEY>
MQWMHMZNBGQNMT-XHNJZIHCSA-N

> <FORMULA>
C24H23Cl2N3O

> <MOLECULAR_WEIGHT>
440.37

> <EXACT_MASS>
439.1218178

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
45.04241139720206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(pyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.956859004333333

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.776687363958711

> <JCHEM_PKA_STRONGEST_BASIC>
7.450764568904697

> <JCHEM_POLAR_SURFACE_AREA>
49.25

> <JCHEM_REFRACTIVITY>
119.92619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(pyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12782

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SCH-486757

$$$$