Mrv1909 07282221492D          

 27 30  0  0  1  0            999 V2000
    4.6965    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9816    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9816   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714   -1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415   -1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267   -0.8238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430    0.4118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2715    0.4118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8550    1.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9818    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9818   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965   -1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4115   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6965    1.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115    0.0000    0.0000 O   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  2  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
  2  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
  1 26  2  0  0  0  0
  1 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16895

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=C(CN2CCC(CN[C@@H]3C[C@H]3C3=CC=CC=C3)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N2O2/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19/h1-9,17,21-22,24H,10-16H2,(H,26,27)/t21-,22+/m0/s1

> <INCHI_KEY>
LRULVYSBRWUVGR-FCHUYYIVSA-N

> <FORMULA>
C23H28N2O2

> <MOLECULAR_WEIGHT>
364.489

> <EXACT_MASS>
364.21507815

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9920249865030162

> <JCHEM_AVERAGE_POLARIZABILITY>
42.73214118233168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]methyl}benzoic acid

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
0.9302183148755006

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6390356094619283

> <JCHEM_PKA_STRONGEST_BASIC>
10.20070640228914

> <JCHEM_POLAR_SURFACE_AREA>
52.57000000000001

> <JCHEM_REFRACTIVITY>
108.60910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-[(1E)-2-phenylethenyl]pyrimidin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16895

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GSK-2879552

> <SYNONYMS>
GSK2879552

> <SALTS>
GSK-2879552 dihydrochloride

$$$$