11F
  Mrv0541 02241213022D          

 28 30  0  0  0  0            999 V2000
    2.2299   -1.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444   -2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444   -3.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -3.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154   -3.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154   -2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010   -1.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154   -0.6141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280   -1.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425   -0.6141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0569   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    1.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569    2.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714    1.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569    3.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    3.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    4.3359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    3.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    2.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.8609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425   -1.1981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8 10  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  6  0  0  0
 15 28  1  1  0  0  0
 17 15  1  0  0  0  0
 18 17  3  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 20  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 25 26  1  0  0  0  0
 26 19  2  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06847

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(C#CC1=C(N)N=C(N)N=C1C)C1=CC(OC)=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)17-10-12-19(20(13-17)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)/t14-/m1/s1

> <INCHI_KEY>
YYCPXVRHQUEVAW-CQSZACIVSA-N

> <FORMULA>
C22H22N4O

> <MOLECULAR_WEIGHT>
358.4363

> <EXACT_MASS>
358.179361346

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9505241640752553

> <JCHEM_AVERAGE_POLARIZABILITY>
40.525914928392964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3S)-3-{2-methoxy-[1,1'-biphenyl]-4-yl}but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
4.138708483333334

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.613418345970974

> <JCHEM_PKA_STRONGEST_BASIC>
7.287590664392159

> <JCHEM_POLAR_SURFACE_AREA>
87.05

> <JCHEM_REFRACTIVITY>
108.4912

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06847

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[(3S)-3-(2-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

$$$$