Mrv0541 02231216412D          

 33 37  0  0  0  0            999 V2000
   -4.0530   -1.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968   -0.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122   -0.4610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    0.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323    0.3236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927   -0.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204   -0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -1.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611   -1.4808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7634   -1.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349   -2.5848    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448   -0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448   -1.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303   -2.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303   -3.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448   -3.4209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593   -3.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737   -3.4209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737   -4.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612   -4.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862   -4.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593   -2.1834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422    0.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627    0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8476    1.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5121    2.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970    2.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916    2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067    1.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
  7 16  2  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 25  1  0  0  0  0
 21 26  2  0  0  0  0
 17 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03084

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCN1C(=NC(=C1C1=CC=NC(NC2CC2)=N1)C1=CC=C(Cl)C(Cl)=C1)C1CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H30Cl2N6/c1-3-12-33-23(21-8-11-28-25(30-21)29-18-5-6-18)22(17-4-7-19(26)20(27)15-17)31-24(33)16-9-13-32(2)14-10-16/h4,7-8,11,15-16,18H,3,5-6,9-10,12-14H2,1-2H3,(H,28,29,30)

> <INCHI_KEY>
XCTKFTOEAKJMII-UHFFFAOYSA-N

> <FORMULA>
C25H30Cl2N6

> <MOLECULAR_WEIGHT>
485.452

> <EXACT_MASS>
484.190900404

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9950245000639275

> <JCHEM_AVERAGE_POLARIZABILITY>
53.37061835974507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-cyclopropyl-4-[4-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-1-propyl-1H-imidazol-5-yl]pyrimidin-2-amine

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
5.455332941666668

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.067590392420284

> <JCHEM_PKA_STRONGEST_BASIC>
8.871179561012122

> <JCHEM_POLAR_SURFACE_AREA>
58.870000000000005

> <JCHEM_REFRACTIVITY>
136.37989999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03084

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00348

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine

$$$$